ChemFOnt: Showing chemical card for Phthalanilic acid, 2',3'-dimethyl- (CFc000224325)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:42 UTC

Chemfont ID

CFc000224325

Molecule Identification

Common Name

Phthalanilic acid, 2',3'-dimethyl-

Definition

17332-43-3 belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on 17332-43-3.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅NO₃

Average Molecular Weight

269.3

Monoisotopic Molecular Weight

269.105193347

IUPAC Name

2-[(2,3-dimethylphenyl)carbamoyl]benzoic acid

Traditional Name

2-[(2,3-dimethylphenyl)carbamoyl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(NC(=O)C2=CC=CC=C2C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C16H15NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)

InChI Key

NANJTVUHWVLWBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzamide
Benzoic acid or derivatives
Benzoic acid
Benzoyl
O-xylene
Xylene
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.012 g/L	ALOGPS
logP	2.71	ALOGPS
logP	3.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.93 m³·mol⁻¹	ChemAxon
Polarizability	27.38 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

HMDB0244789

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

89208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98770

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phthalanilic acid, 2',3'-dimethyl- (CFc000224325)

MOL for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

3D MOL for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

3D SDF for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

3D-SDF for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

PDB for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

3D PDB for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

SMILES for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

INCHI for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

Structure for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)

3D Structure for CFc000224325 (Phthalanilic acid, 2',3'-dimethyl-)