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

• ChemBase ID: 127435
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: O=C(c1c(O)cc(OC)cc1OC)/C=C/c1ccc(O)cc1
• Canonical SMILES: COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3
• InChIKey: UXUFMIJZNYXWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: flavokavain C
• Synonyms: 2'-hydroxy-4,4',6'-trimethoxychalcone; Flavokawain C; Flavokavain C

Database IDs

• CAS Number: 37308-75-1
• Beilstein Number: 2059845
• PubChem SID: 162221756
• PubChem CID: 6293081
• Wikipedia Title: Flavokavain_C

CALCULATED PROPERTIES

• Acid pKa: 8.13166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6168466
• LogD (pH = 7.4): 3.543191
• Log P: 3.6178522
• Molar Refractivity: 83.7652 cm^3
• Polarizability: 31.583233 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true