1-[2-(benzyloxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 83566
• Molecular Formular: C24H22O4
• Molecular Mass: 374.42908
• Monoisotopic Mass: 374.15180918
• SMILES: O(c1ccccc1C(=O)/C=C/c1cc(cc(c1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2OCc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C24H22O4/c1-26-20-14-19(15-21(16-20)27-2)12-13-23(25)22-10-6-7-11-24(22)28-17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3
• InChIKey: IMMBKJGNTJGOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102457
• PubChem SID: 162070683
• PubChem CID: 5709241

CALCULATED PROPERTIES

• Acid pKa: 16.125015
• 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: 42.487568 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false