hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate (CED0176204)

Record Information

Version

1.0

Creation Date

2016-06-03 12:42:10 UTC

Update Date

2026-08-22 11:48:03 UTC

Accession Number

CHEM044940

Identification

Common Name

hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate

Class

Small Molecule

Description

hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 649.27 g/mol, hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate is a heavy molecule. This compound has the chemical formula C35H53ClN2O7. It has been found in or released from one recorded source, which is drinking water. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃ClN₂O₇

Average Molecular Mass

649.270 g/mol

Monoisotopic Mass

648.354 g/mol

CAS Registry Number

168689-49-4

IUPAC Name

N-{2-chloro-5-[(hexadecyloxy)carbonyl]phenyl}-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanimidic acid

Traditional Name

N-{2-chloro-5-[(hexadecyloxy)carbonyl]phenyl}-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanimidic acid

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(O)C(N2C(=O)OC(C)(C)C2=O)C(=O)C(C)(C)C)=C(Cl)C=C1

InChI Identifier

InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)

InChI Key

AXHHFGVVBVHHPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Alpha-amino acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoate ester
Anilide
N-arylamide
Benzoyl
Halobenzene
Chlorobenzene
Oxazolidinedione
Fatty amide
Oxazolidinone
Fatty acyl
1,3-dicarbonyl compound
Aryl halide
Aryl chloride
Dicarboximide
Carbamic acid ester
Oxazolidine
Carbonic acid derivative
Carboxylic acid ester
Ketone
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.8e-06 g/L	ALOGPS
logP	7.99	ALOGPS
logP	11.53	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.57 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	177.47 m³·mol⁻¹	ChemAxon
Polarizability	73.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-0038319000-a86066117dccf7773ea8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-9254100000-4ff2cf0147bedd0aa083	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mo-9721000000-1ec45bcc0e724e74aa90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-0121019000-ada4e80e22dc42850491	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-1289433000-5646c56a4b7ff82f7de1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1649100000-a6a32dbbb1ec183a921d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2435.0	Log mg/kg	[1400:4300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
740	Paper	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	595.858
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	506.487
Click to view 3D structure	DNA repair protein complementing XP-A cells	P23025	Humans	Predicted (SEA)	25.6902
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	2117.58
Click to view 3D structure	Energy-coupling factor transporter transmembrane protein EcfT	A0A510WMC0	Lactobacillus casei	Predicted (SEA)	45.1525
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	347.675
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	1368.98
Click to view 3D structure	Chymotrypsinogen B	P00767	Bos taurus	Predicted (SEA)	172.981
Click to view 3D structure	Aldo-keto reductase family 1 member C4	P17516	Humans	Predicted (SEA)	362.077
Click to view 3D structure	Aldo-keto reductase family 1 member C1	Q04828	Humans	Predicted (SEA)	471.922
Click to view 3D structure	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Q61586	Mus musculus	Predicted (SEA)	108.522
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	2533.6
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	1503.19
Click to view 3D structure	Allene oxide synthase, chloroplastic	Q96242	Arabidopsis thaliana	Predicted (SEA)	39.6253
Click to view 3D structure	Aquaporin-9	Q9JJJ3	Mus musculus	Predicted (SEA)	232.536
Click to view 3D structure	Aquaporin-3	Q8R2N1	Mus musculus	Predicted (SEA)	232.536
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	4356.21
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	71.6213
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	71.6213
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	57.4527
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	2.80257
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	447.088
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	20.3186
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	103.929
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1156.53