ChemFOnt: Showing chemical card for Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)- (CFc000233368)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:20 UTC

Chemfont ID

CFc000233368

Molecule Identification

Common Name

Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-

Definition

Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-, also known as 4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoate, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoate	HMDB
4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulphanyl}phenyl)-4-hydroxy-3-methylbutanoate	HMDB
4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulphanyl}phenyl)-4-hydroxy-3-methylbutanoic acid	HMDB

Chemical Formula

C₂₅H₃₂O₆S

Average Molecular Weight

460.59

Monoisotopic Molecular Weight

460.191959924

IUPAC Name

4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoic acid

Traditional Name

4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCCCSC2=CC=C(C=C2)C(O)C(C)CC(O)=O)C=CC(C(C)=O)=C1O

InChI Identifier

InChI=1S/C25H32O6S/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28)

InChI Key

YNHQJUJPBNEXHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Phenylpropane
Phenoxy compound
Aryl thioether
Aryl alkyl ketone
Benzoyl
Thiophenol ether
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Alkylarylthioether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Thioether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Sulfenyl compound
Organosulfur compound
Aromatic alcohol
Hydrocarbon derivative
Alcohol
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	0.0029 g/L	ALOGPS
logP	4.61	ALOGPS
logP	5.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.41 m³·mol⁻¹	ChemAxon
Polarizability	51.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253842

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

157153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

180600

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)- (CFc000233368)

MOL for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

3D MOL for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

3D SDF for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

3D-SDF for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

PDB for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

3D PDB for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

SMILES for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

INCHI for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

Structure for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

3D Structure for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R*,S*)-)

Showing chemical card for Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)- (CFc000233368)

MOL for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

3D MOL for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

3D SDF for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

3D-SDF for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

PDB for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

3D PDB for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

SMILES for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

INCHI for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

Structure for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)

3D Structure for CFc000233368 (Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-gamma-hydroxy-beta-methyl-, (R,S)-)