3-phenyl-1-(4-phenylphenyl)prop-2-en-1-one

• ChemBase ID: 78664
• Molecular Formular: C21H16O
• Molecular Mass: 284.35114
• Monoisotopic Mass: 284.12011513
• SMILES: O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C21H16O/c22-21(16-11-17-7-3-1-4-8-17)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-16H
• InChIKey: LTWFSMHHLMTFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(4-phenylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-phenyl-1-(4-phenylphenyl)prop-2-en-1-one
• Synonyms: 1-[1,1'-biphenyl]-4-yl-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00115214
• PubChem SID: 162043427
• PubChem CID: 5708424

CALCULATED PROPERTIES

• Acid pKa: 16.901308
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5375504
• LogD (pH = 7.4): 5.5375504
• Log P: 5.5375504
• Molar Refractivity: 92.0132 cm^3
• Polarizability: 36.49409 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false