ChemFOnt: Showing chemical card for 2'-Methoxy-4'-hydroxydihydrochalcone (CFc000333026)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:44 UTC

Chemfont ID

CFc000333026

Molecule Identification

Common Name

2'-Methoxy-4'-hydroxydihydrochalcone

Definition

2'-methoxy-4'-hydroxydihydrochalcone is a member of the class of compounds known as cinnamylphenols. Cinnamylphenols are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Thus, 2'-methoxy-4'-hydroxydihydrochalcone is considered to be a flavonoid lipid molecule. 2'-methoxy-4'-hydroxydihydrochalcone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2'-methoxy-4'-hydroxydihydrochalcone can be found in black crowberry, which makes 2'-methoxy-4'-hydroxydihydrochalcone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₃

Average Molecular Weight

256.2964

Monoisotopic Molecular Weight

256.109944378

IUPAC Name

1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one

Traditional Name

1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one

CAS Registry Number

145544-40-7

SMILES

COC1=C(C=CC(O)=C1)C(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,17H,7,10H2,1H3

InChI Key

CSEOFFVAVSWEAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Phenylketone
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120444 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Berry

Black crowberry (FooDB: FOOD00075)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	3.61	ALOGPS
logP	3.35	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.23 m³·mol⁻¹	ChemAxon
Polarizability	28.01 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

HMDB0151882

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001718

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 2'-Methoxy-4'-hydroxydihydrochalcone (CFc000333026)

MOL for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

3D MOL for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

3D SDF for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

3D-SDF for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

PDB for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

3D PDB for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

SMILES for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

INCHI for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

Structure for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)

3D Structure for CFc000333026 (2'-Methoxy-4'-hydroxydihydrochalcone)