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

• ChemBase ID: 304767
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1ccccc1)O)OC)O
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)OC
• InChI: InChI=1S/C17H16O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+
• InChIKey: BXMWIRIMYNWIGQ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 2',4'-Dihydroxy-3',6'-dimethoxychalcone

Database IDs

• CAS Number: 129724-43-2

CALCULATED PROPERTIES

• Acid pKa: 7.756726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6154742
• LogD (pH = 7.4): 3.4593713
• Log P: 3.6178522
• Molar Refractivity: 83.7652 cm^3
• Polarizability: 31.587313 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder