1-(3-bromophenyl)-3-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 85080
• Molecular Formular: C19H13BrO
• Molecular Mass: 337.20992
• Monoisotopic Mass: 336.01497704
• SMILES: O=C(c1cc(ccc1)Br)/C=C/c1ccc2ccccc2c1
• Canonical SMILES: Brc1cccc(c1)C(=O)/C=C/c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H13BrO/c20-18-7-3-6-17(13-18)19(21)11-9-14-8-10-15-4-1-2-5-16(15)12-14/h1-13H
• InChIKey: JEVVAPHYPYKIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276134
• PubChem SID: 162072196
• PubChem CID: 5712180

CALCULATED PROPERTIES

• Acid pKa: 16.7133
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.648555
• LogD (pH = 7.4): 5.648555
• Log P: 5.648555
• Molar Refractivity: 90.95 cm^3
• Polarizability: 35.472343 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false