1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 77248
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O=C(c1ccc(cc1)O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H14O3/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11,17H,1H3
• InChIKey: RTCVAWRRHHSOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; (2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; (2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 4'-Hydroxy-4-methoxychalcone

Database IDs

• CAS Number: 6338-81-4
• MDL Number: MFCD00020170
• PubChem SID: 162042121
• PubChem CID: 5355594

CALCULATED PROPERTIES

• Acid pKa: 7.8732567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.427266
• LogD (pH = 7.4): 3.304132
• Log P: 3.4290888
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 28.452751 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds