1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 127434
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: O=C(c1c(O)cc(OC)cc1OC)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3
• InChIKey: QKQLSQLKXBHUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 2'-hydroxy-4',6'-dimethoxychalcone; Flavokawain B; Flavokavain B

Database IDs

• CAS Number: 1775-97-9
• Beilstein Number: 2059845
• PubChem SID: 162221755
• PubChem CID: 5356121
• Wikipedia Title: Flavokavain_B

CALCULATED PROPERTIES

• Acid pKa: 8.189678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.920538
• LogD (pH = 7.4): 3.8566546
• Log P: 3.9214175
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 30.971214 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true