1-[4-(benzyloxy)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 96176
• Molecular Formular: C30H25FO3
• Molecular Mass: 452.5161032
• Monoisotopic Mass: 452.17877288
• SMILES: O(c1cc(ccc1C(=O)/C=C/c1ccc(cc1)C)OCc1ccccc1)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)COc1cc(ccc1C(=O)/C=C/c1ccc(cc1)C)OCc1ccccc1
• InChI: InChI=1S/C30H25FO3/c1-22-7-9-23(10-8-22)13-18-29(32)28-17-16-27(33-20-24-5-3-2-4-6-24)19-30(28)34-21-25-11-14-26(31)15-12-25/h2-19H,20-21H2,1H3
• InChIKey: GWVZCXYHBLAGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 1-{4-(benzyloxy)-2-[(4-fluorobenzyl)oxy]phenyl}-3-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00220046
• PubChem SID: 162082825
• PubChem CID: 5709370

CALCULATED PROPERTIES

• Acid pKa: 16.724287
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.6800523
• LogD (pH = 7.4): 7.6800523
• Log P: 7.6800523
• Molar Refractivity: 134.2862 cm^3
• Polarizability: 50.97413 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false