ChemFOnt: Showing chemical card for 2-[(3-Chlorophenyl)amino]phenylacetic acid (CFc000239127)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:56 UTC

Chemfont ID

CFc000239127

Molecule Identification

Common Name

2-[(3-Chlorophenyl)amino]phenylacetic acid

Definition

2-{2-[(3-chlorophenyl)amino]phenyl}acetic acid belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on 2-{2-[(3-chlorophenyl)amino]phenyl}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2-[(3-chlorophenyl)amino]phenyl}acetate	Generator
2-[(3-Chlorophenyl)amino]phenylacetate	Generator
2-(3-Chlorophenylamino)phenylacetic acid	MeSH
23CPPA CPD	MeSH
GLY-230	MeSH

Chemical Formula

C₁₄H₁₂ClNO₂

Average Molecular Weight

261.71

Monoisotopic Molecular Weight

261.0556563

IUPAC Name

2-{2-[(3-chlorophenyl)amino]phenyl}acetic acid

Traditional Name

{2-[(3-chlorophenyl)amino]phenyl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC=CC=C1NC1=CC(Cl)=CC=C1

InChI Identifier

InChI=1S/C14H12ClNO2/c15-11-5-3-6-12(9-11)16-13-7-2-1-4-10(13)8-14(17)18/h1-7,9,16H,8H2,(H,17,18)

InChI Key

ZTFVCZLJMNRVHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Primary aromatic amine
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.43	ALOGPS
logP	3.65	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.66 m³·mol⁻¹	ChemAxon
Polarizability	26.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0259610

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8374622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10199122

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(3-Chlorophenyl)amino]phenylacetic acid (CFc000239127)

MOL for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

3D MOL for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

3D SDF for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

3D-SDF for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

PDB for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

3D PDB for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

SMILES for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

INCHI for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

Structure for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)

3D Structure for CFc000239127 (2-[(3-Chlorophenyl)amino]phenylacetic acid)