ChemFOnt: Showing chemical card for 4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid (CFc000235295)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:52 UTC

Chemfont ID

CFc000235295

Molecule Identification

Common Name

4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid

Definition

4-(2-{[4-(propan-2-yl)phenyl]formamido}ethoxy)benzoic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 4-(2-{[4-(propan-2-yl)phenyl]formamido}ethoxy)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-{[4-(propan-2-yl)phenyl]formamido}ethoxy)benzoate	Generator
4-[2-(4-Isopropylbenzamido)ethoxy]benzoate	Generator
4-(2-(4-Isopropylbenzamido)ethoxy)benzoic acid	MeSH
PBAB acid	MeSH

Chemical Formula

C₁₉H₂₁NO₄

Average Molecular Weight

327.38

Monoisotopic Molecular Weight

327.14705816

IUPAC Name

4-(2-{[4-(propan-2-yl)phenyl]formamido}ethoxy)benzoic acid

Traditional Name

4-{2-[(4-isopropylphenyl)formamido]ethoxy}benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(C=C1)C(=O)NCCOC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)

InChI Key

ODLDHXPJRGNTPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzamide
Phenylpropane
Benzoic acid or derivatives
Benzoic acid
Cumene
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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	0.0048 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.59	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.03 m³·mol⁻¹	ChemAxon
Polarizability	36.35 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

HMDB0255770

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338718

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 4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid (CFc000235295)

MOL for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

3D MOL for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

3D SDF for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

3D-SDF for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

PDB for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

3D PDB for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

SMILES for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

INCHI for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

Structure for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)

3D Structure for CFc000235295 (4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid)