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

• ChemBase ID: 80436
• Molecular Formular: C20H16O2
• Molecular Mass: 288.33984
• Monoisotopic Mass: 288.11502975
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C20H16O2/c1-22-18-12-9-17(10-13-18)20(21)14-11-16-7-4-6-15-5-2-3-8-19(15)16/h2-14H,1H3
• InChIKey: QUCMFZOJKRASJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117865
• PubChem SID: 162067556
• PubChem CID: 5708687

CALCULATED PROPERTIES

• Acid pKa: 16.856144
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.722131
• LogD (pH = 7.4): 4.722131
• Log P: 4.722131
• Molar Refractivity: 89.7904 cm^3
• Polarizability: 35.467484 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true