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

• ChemBase ID: 96341
• Molecular Formular: C19H13FO
• Molecular Mass: 276.3043232
• Monoisotopic Mass: 276.09504326
• SMILES: O=C(c1ccc2ccccc2c1)/C=C/c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H13FO/c20-18-10-5-14(6-11-18)7-12-19(21)17-9-8-15-3-1-2-4-16(15)13-17/h1-13H
• InChIKey: BCVIZJTYUVWPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176741
• PubChem SID: 162082990
• PubChem CID: 5709419

CALCULATED PROPERTIES

• Acid pKa: 16.878649
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.022504
• LogD (pH = 7.4): 5.022504
• Log P: 5.022504
• Molar Refractivity: 83.5436 cm^3
• Polarizability: 32.540237 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false