3-[4-(benzyloxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 83285
• Molecular Formular: C24H22O4
• Molecular Mass: 374.42908
• Monoisotopic Mass: 374.15180918
• SMILES: O=C(c1c(cc(cc1)OC)OC)/C=C/c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H22O4/c1-26-21-13-14-22(24(16-21)27-2)23(25)15-10-18-8-11-20(12-9-18)28-17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3
• InChIKey: LGONKLASQBMSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 3-[4-(benzyloxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00098922
• PubChem SID: 162070404
• PubChem CID: 5709143

CALCULATED PROPERTIES

• Acid pKa: 16.780113
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1417847
• LogD (pH = 7.4): 5.1417847
• Log P: 5.1417847
• Molar Refractivity: 110.8792 cm^3
• Polarizability: 42.48621 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false