ChemFOnt: Showing chemical card for 4-(4-Hydroxyphenoxy)phenylacetic acid (CFc000225829)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:34 UTC

Chemfont ID

CFc000225829

Molecule Identification

Common Name

4-(4-Hydroxyphenoxy)phenylacetic acid

Definition

4-(4-Hydroxyphenoxy)phenylacetic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 4-(4-Hydroxyphenoxy)phenylacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(4-Hydroxyphenoxy)phenylacetate	Generator

Chemical Formula

C₁₄H₁₂O₄

Average Molecular Weight

244.246

Monoisotopic Molecular Weight

244.073558866

IUPAC Name

2-[4-(4-hydroxyphenoxy)phenyl]acetic acid

Traditional Name

[4-(4-hydroxyphenoxy)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC=C(OC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C14H12O4/c15-11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)9-14(16)17/h1-8,15H,9H2,(H,16,17)

InChI Key

DFEMEUCHUACQJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	0.048 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.81	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.59 m³·mol⁻¹	ChemAxon
Polarizability	24.53 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

HMDB0246293

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9428592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11253565

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(4-Hydroxyphenoxy)phenylacetic acid (CFc000225829)

MOL for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

3D MOL for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

3D SDF for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

3D-SDF for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

PDB for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

3D PDB for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

SMILES for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

INCHI for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

Structure for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)

3D Structure for CFc000225829 (4-(4-Hydroxyphenoxy)phenylacetic acid)