ChemFOnt: Showing chemical card for 2-(1-Phenylpentoxycarbonyl)benzoic acid (CFc000237654)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:11 UTC

Chemfont ID

CFc000237654

Molecule Identification

Common Name

2-(1-Phenylpentoxycarbonyl)benzoic acid

Definition

2-{[(1-phenylpentyl)oxy]carbonyl}benzoic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 2-{[(1-phenylpentyl)oxy]carbonyl}benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(1-phenylpentyl)oxy]carbonyl}benzoate	Generator
2-(1-Phenylpentoxycarbonyl)benzoate	Generator

Chemical Formula

C₁₉H₂₀O₄

Average Molecular Weight

312.365

Monoisotopic Molecular Weight

312.136159124

IUPAC Name

2-{[(1-phenylpentyl)oxy]carbonyl}benzoic acid

Traditional Name

2-{[(1-phenylpentyl)oxy]carbonyl}benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(OC(=O)C1=CC=CC=C1C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20O4/c1-2-3-13-17(14-9-5-4-6-10-14)23-19(22)16-12-8-7-11-15(16)18(20)21/h4-12,17H,2-3,13H2,1H3,(H,20,21)

InChI Key

NCDVYJJVDGHRLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzyloxycarbonyl
Benzoate ester
Benzoic acid
Benzoyl
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.0071 g/L	ALOGPS
logP	4.7	ALOGPS
logP	5.19	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.1 m³·mol⁻¹	ChemAxon
Polarizability	33.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258130

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15122253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20516603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(1-Phenylpentoxycarbonyl)benzoic acid (CFc000237654)

MOL for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

3D MOL for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

3D SDF for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

3D-SDF for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

PDB for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

3D PDB for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

SMILES for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

INCHI for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

Structure for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)

3D Structure for CFc000237654 (2-(1-Phenylpentoxycarbonyl)benzoic acid)