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

• ChemBase ID: 183256
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H16O3/c1-19-14-9-10-15(17(12-14)20-2)16(18)11-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b11-8+
• InChIKey: ZRDCNUALRUCCPA-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164239166
• PubChem CID: 5837330

CALCULATED PROPERTIES

• Acid pKa: 16.616482
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.574983
• LogD (pH = 7.4): 3.574983
• Log P: 3.574983
• Molar Refractivity: 79.8034 cm^3
• Polarizability: 30.3733 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds