3-(naphthalen-2-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 84869
• Molecular Formular: C19H14O
• Molecular Mass: 258.31386
• Monoisotopic Mass: 258.10446507
• SMILES: O=C(c1ccccc1)/C=C/c1cc2ccccc2cc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H14O/c20-19(17-7-2-1-3-8-17)13-11-15-10-12-16-6-4-5-9-18(16)14-15/h1-14H
• InChIKey: PPOCACRLAHOHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00205559
• PubChem SID: 162071985
• PubChem CID: 5712120

CALCULATED PROPERTIES

• Acid pKa: 16.833307
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.879802
• LogD (pH = 7.4): 4.879802
• Log P: 4.879802
• Molar Refractivity: 83.3272 cm^3
• Polarizability: 33.024376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true