ChemFOnt: Showing chemical card for 3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid (CFc000232008)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:50 UTC

Chemfont ID

CFc000232008

Molecule Identification

Common Name

3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid

Definition

3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid 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 3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoate	Generator

Chemical Formula

C₂₉H₃₄O₉

Average Molecular Weight

526.582

Monoisotopic Molecular Weight

526.220282675

IUPAC Name

3-{7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-chromen-2-yl}propanoic acid

Traditional Name

3-{7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCC(O)COC2=C(CCC)C3=C(C=C2)C(=O)C=C(CCC(O)=O)O3)C=CC(C(C)=O)=C1O

InChI Identifier

InChI=1S/C29H34O9/c1-4-6-22-25(11-9-20(17(3)30)28(22)35)36-15-18(31)16-37-26-12-10-21-24(32)14-19(8-13-27(33)34)38-29(21)23(26)7-5-2/h9-12,14,18,31,35H,4-8,13,15-16H2,1-3H3,(H,33,34)

InChI Key

QYBNDUVDBQPMBK-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
Chromone
1-benzopyran
Benzopyran
Phenylpropane
Acetophenone
Phenoxy compound
Aryl alkyl ketone
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0032 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.08	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	141.75 m³·mol⁻¹	ChemAxon
Polarizability	56.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122212

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid (CFc000232008)

MOL for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

3D MOL for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

3D SDF for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

3D-SDF for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

PDB for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

3D PDB for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

SMILES for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

INCHI for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

Structure for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)

3D Structure for CFc000232008 (3-[7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]propanoic acid)