ChemFOnt: Showing chemical card for 2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid (CFc000229587)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:25 UTC

Chemfont ID

CFc000229587

Molecule Identification

Common Name

2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid

Definition

118409-80-6 belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. Based on a literature review very few articles have been published on 118409-80-6.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetate	Generator

Chemical Formula

C₁₅H₁₃Cl₂NO₃

Average Molecular Weight

326.17

Monoisotopic Molecular Weight

325.0272487

IUPAC Name

2-{2-[(2,6-dichloro-4-methoxyphenyl)amino]phenyl}acetic acid

Traditional Name

{2-[(2,6-dichloro-4-methoxyphenyl)amino]phenyl}acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(Cl)=C(NC2=CC=CC=C2CC(O)=O)C(Cl)=C1

InChI Identifier

InChI=1S/C15H13Cl2NO3/c1-21-10-7-11(16)15(12(17)8-10)18-13-5-3-2-4-9(13)6-14(19)20/h2-5,7-8,18H,6H2,1H3,(H,19,20)

InChI Key

QUCMNGZSCKYXDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Methoxybenzene
Aniline or substituted anilines
1,3-dichlorobenzene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Primary aromatic amine
Aryl halide
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Carboxylic acid derivative
Secondary amine
Organic nitrogen compound
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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	0.0043 g/L	ALOGPS
logP	5.03	ALOGPS
logP	4.1	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.92 m³·mol⁻¹	ChemAxon
Polarizability	31.42 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

HMDB0250053

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10441934

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14389786

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid (CFc000229587)

MOL for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

3D MOL for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

3D SDF for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

3D-SDF for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

PDB for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

3D PDB for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

SMILES for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

INCHI for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

Structure for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)

3D Structure for CFc000229587 (2-[(2,6-Dichloro-4-methoxyphenyl)amino]phenylacetic acid)