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

• ChemBase ID: 84855
• Molecular Formular: C16H14O
• Molecular Mass: 222.28176
• Monoisotopic Mass: 222.10446507
• SMILES: O=C(c1ccccc1)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C16H14O/c1-13-7-9-14(10-8-13)11-12-16(17)15-5-3-2-4-6-15/h2-12H,1H3
• InChIKey: XNLFHCPVTULKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4224-87-7
• MDL Number: MFCD00027595
• PubChem SID: 162071971
• PubChem CID: 5375849

CALCULATED PROPERTIES

• Acid pKa: 17.036785
• 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: 27.166561 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful