1,3-bis(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 84870
• Molecular Formular: C23H16O
• Molecular Mass: 308.37254
• Monoisotopic Mass: 308.12011513
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1cc2ccccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H16O/c24-23(22-13-12-19-6-2-4-8-21(19)16-22)14-10-17-9-11-18-5-1-3-7-20(18)15-17/h1-16H
• InChIKey: KVHPQSLLACRXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1,3-bis(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 1,3-di(2-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00205561
• PubChem SID: 162071986
• PubChem CID: 5712121

CALCULATED PROPERTIES

• Acid pKa: 16.756989
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.869279
• LogD (pH = 7.4): 5.869279
• Log P: 5.869279
• Molar Refractivity: 99.7774 cm^3
• Polarizability: 40.678207 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false