1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylpropan-1-one

• ChemBase ID: 305317
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1(c(c(c(c(c1)OC)C(=O)CCc1ccccc1)O)OC)O
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)CCc1ccccc1)O)OC
• InChI: InChI=1S/C17H18O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
• InChIKey: FXSMSBHKHZUDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylpropan-1-one
• Synonyms: 2',4'-Dihydroxy-3',6'-dimethoxydihydrochalcone

Database IDs

• CAS Number: 54299-52-4

CALCULATED PROPERTIES

• Acid pKa: 8.443688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5368385
• LogD (pH = 7.4): 3.5000103
• Log P: 3.5373287
• Molar Refractivity: 82.6719 cm^3
• Polarizability: 31.759926 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder