1,3-bis(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 78965
• Molecular Formular: C17H16O
• Molecular Mass: 236.30834
• Monoisotopic Mass: 236.12011513
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H16O/c1-13-3-7-15(8-4-13)9-12-17(18)16-10-5-14(2)6-11-16/h3-12H,1-2H3
• InChIKey: DTEBZGKINVACPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1,3-bis(4-methylphenyl)prop-2-en-1-one
• Synonyms: 1,3-di(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00026010
• PubChem SID: 162043728
• PubChem CID: 5357660

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.178564
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.917168
• LogD (pH = 7.4): 4.917168
• Log P: 4.917168
• Molar Refractivity: 76.9594 cm^3
• Polarizability: 28.932016 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3