ChemFOnt: Showing chemical card for Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- (CFc000237977)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:48 UTC

Chemfont ID

CFc000237977

Molecule Identification

Common Name

Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-

Definition

2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoic acid belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on 2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoate	Generator
2-(3-(2-Quinolylmethoxy)phenylamino)benzoic acid	MeSH

Chemical Formula

C₂₃H₁₈N₂O₃

Average Molecular Weight

370.408

Monoisotopic Molecular Weight

370.131742448

IUPAC Name

2-({3-[(quinolin-2-yl)methoxy]phenyl}amino)benzoic acid

Traditional Name

2-{[3-(quinolin-2-ylmethoxy)phenyl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1NC1=CC(OCC2=NC3=CC=CC=C3C=C2)=CC=C1

InChI Identifier

InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)

InChI Key

LMPZHLXYBWGGNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Aminobenzoic acid
Aminobenzoic acid or derivatives
Quinoline
Aminophenyl ether
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Aniline or substituted anilines
Alkyl aryl ether
Benzenoid
Pyridine
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0013 g/L	ALOGPS
logP	5.3	ALOGPS
logP	5.75	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	3.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.28 m³·mol⁻¹	ChemAxon
Polarizability	39.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258454

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128355

PDB ID

Not Available

ChEBI ID

104023

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]- (CFc000237977)

MOL for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D MOL for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D SDF for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D-SDF for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

PDB for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D PDB for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

SMILES for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

INCHI for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

Structure for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)

3D Structure for CFc000237977 (Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-)