3-(anthracen-9-yl)-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 84895
• Molecular Formular: C27H18O
• Molecular Mass: 358.43122
• Monoisotopic Mass: 358.1357652
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1c2c(cc3ccccc13)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C27H18O/c28-27(23-14-13-19-7-1-2-8-20(19)17-23)16-15-26-24-11-5-3-9-21(24)18-22-10-4-6-12-25(22)26/h1-18H
• InChIKey: PCTWPKLTQOSEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-(9-anthryl)-1-(2-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00208214
• PubChem SID: 162072011
• PubChem CID: 5712133

CALCULATED PROPERTIES

• Acid pKa: 16.368263
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8587556
• LogD (pH = 7.4): 6.8587556
• Log P: 6.8587556
• Molar Refractivity: 116.2276 cm^3
• Polarizability: 48.349968 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false