1-(4-methylphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 83776
• Molecular Formular: C16H14O
• Molecular Mass: 222.28176
• Monoisotopic Mass: 222.10446507
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O/c1-13-7-10-15(11-8-13)16(17)12-9-14-5-3-2-4-6-14/h2-12H,1H3
• InChIKey: SSXZWAYXQSKEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(4-methylphenyl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00027612
• PubChem SID: 162070893
• PubChem CID: 5376379

CALCULATED PROPERTIES

• Acid pKa: 17.050354
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4037466
• LogD (pH = 7.4): 4.4037466
• Log P: 4.4037466
• Molar Refractivity: 71.9182 cm^3
• Polarizability: 27.166931 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true