ChemFOnt: Showing chemical card for [4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid (CFc000232181)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:09 UTC

Chemfont ID

CFc000232181

Molecule Identification

Common Name

[4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid

Definition

GC-24 belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on GC-24.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetate	Generator

Chemical Formula

C₂₄H₂₄O₄

Average Molecular Weight

376.445

Monoisotopic Molecular Weight

376.167459256

IUPAC Name

2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid

Traditional Name

4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(OCC(O)=O)=CC(C)=C1CC1=CC=C(O)C(CC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)

InChI Key

JYHIGYLGYNCMGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Diphenylmethane
Phenoxyacetate
Phenoxy compound
Phenol ether
Xylene
M-xylene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.0004 g/L	ALOGPS
logP	5.21	ALOGPS
logP	6.2	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.14 m³·mol⁻¹	ChemAxon
Polarizability	41.07 Å³	ChemAxon
Number of Rings	3	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

HMDB0252652

DrugBank ID

DB03788

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

394946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

448011

PDB ID

G24

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid (CFc000232181)

MOL for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

3D MOL for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

3D SDF for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

3D-SDF for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

PDB for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

3D PDB for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

SMILES for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

INCHI for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

Structure for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)

3D Structure for CFc000232181 ([4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid)