1-(4-methylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one

• ChemBase ID: 78666
• Molecular Formular: C20H16O
• Molecular Mass: 272.34044
• Monoisotopic Mass: 272.12011513
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C20H16O/c1-15-9-11-18(12-10-15)20(21)14-13-17-7-4-6-16-5-2-3-8-19(16)17/h2-14H,1H3
• InChIKey: FWCCLQQDGFXYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one
• Synonyms: 1-(4-methylphenyl)-3-(1-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00021578
• PubChem SID: 162043429
• PubChem CID: 5708426

CALCULATED PROPERTIES

• Acid pKa: 16.817404
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3932233
• LogD (pH = 7.4): 5.3932233
• Log P: 5.3932233
• Molar Refractivity: 88.3684 cm^3
• Polarizability: 34.788025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false