ChemFOnt: Showing chemical card for 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid (CFc000236421)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:55 UTC

Chemfont ID

CFc000236421

Molecule Identification

Common Name

2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid

Definition

PSI-697 belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on PSI-697.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid	MeSH
PSI 697	MeSH
2-[(4-Chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[H]quinoline-4-carboxylate	Generator

Chemical Formula

C₂₁H₁₈ClNO₃

Average Molecular Weight

367.83

Monoisotopic Molecular Weight

367.0975211

IUPAC Name

2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid

Traditional Name

2-[(4-chlorophenyl)methyl]-3-hydroxy-7H,8H,9H,10H-cyclohexa[h]quinoline-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C2C=CC3=C(CCCC3)C2=NC(CC2=CC=C(Cl)C=C2)=C1O

InChI Identifier

InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)

InChI Key

DIEPFYNZGUUVHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-4-carboxylic acid
Tetralin
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Chlorobenzene
Halobenzene
Hydroxypyridine
Aryl halide
Benzenoid
Monocyclic benzene moiety
Pyridine
Aryl chloride
Vinylogous acid
Heteroaromatic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	0.0022 g/L	ALOGPS
logP	5.06	ALOGPS
logP	5.86	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.82 m³·mol⁻¹	ChemAxon
Polarizability	38.62 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	No	ChemAxon

External Links

HMDB ID

HMDB0256897

DrugBank ID

DB12211

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10176783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid (CFc000236421)

MOL for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D MOL for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D SDF for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D-SDF for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

PDB for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D PDB for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

SMILES for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

INCHI for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

Structure for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)

3D Structure for CFc000236421 (2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid)