(2E)-3-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 305870
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c1ccc(cc1)C(=O)/C=C/c1c(c(c(c(c1OC)OC)OC)OC)O
• Canonical SMILES: COc1c(/C=C/C(=O)c2ccccc2)c(O)c(c(c1OC)OC)OC
• InChI: InChI=1S/C19H20O6/c1-22-16-13(10-11-14(20)12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-11,21H,1-4H3/b11-10+
• InChIKey: WKHFCYYMOLJMDZ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 2-Hydroxy-3,4,5,6-tetramethoxychalcone

Database IDs

• CAS Number: 219298-74-5

CALCULATED PROPERTIES

• Acid pKa: 9.906427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.956058
• LogD (pH = 7.4): 2.9547331
• Log P: 2.956075
• Molar Refractivity: 94.7107 cm^3
• Polarizability: 36.028656 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange oil