ChemFOnt: Showing chemical card for N-(p-Amylcinnamoyl)anthranilic acid (CFc000234551)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:31 UTC

Chemfont ID

CFc000234551

Molecule Identification

Common Name

N-(p-Amylcinnamoyl)anthranilic acid

Definition

n-(p-amylcinnamoyl) anthranilic acid belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on n-(p-amylcinnamoyl) anthranilic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(p-Amylcinnamoyl) anthranilate	Generator
N-(p-Amylcinnamoyl)anthranilate	Generator

Chemical Formula

C₂₁H₂₃NO₃

Average Molecular Weight

337.419

Monoisotopic Molecular Weight

337.167793605

IUPAC Name

2-[3-(4-pentylphenyl)prop-2-enamido]benzoic acid

Traditional Name

2-[3-(4-pentylphenyl)prop-2-enamido]benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC=C(C=CC(=O)NC2=CC=CC=C2C(O)=O)C=C1

InChI Identifier

InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)

InChI Key

GAMRBCZMOOMBSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Styrene
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.00052 g/L	ALOGPS
logP	4.64	ALOGPS
logP	6.17	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-2	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	8	ChemAxon
Refractivity	102.04 m³·mol⁻¹	ChemAxon
Polarizability	38.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255026

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1974

PDB ID

Not Available

ChEBI ID

114200

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(p-Amylcinnamoyl)anthranilic acid (CFc000234551)

MOL for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

3D MOL for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

3D SDF for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

3D-SDF for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

PDB for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

3D PDB for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

SMILES for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

INCHI for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

Structure for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)

3D Structure for CFc000234551 (N-(p-Amylcinnamoyl)anthranilic acid)