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

• ChemBase ID: 85078
• Molecular Formular: C17H12O2
• Molecular Mass: 248.27598
• Monoisotopic Mass: 248.08372962
• SMILES: o1c(ccc1)C(=O)/C=C/c1ccc2ccccc2c1
• Canonical SMILES: O=C(c1ccco1)/C=C/c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H12O2/c18-16(17-6-3-11-19-17)10-8-13-7-9-14-4-1-2-5-15(14)12-13/h1-12H
• InChIKey: WSAXYPRBBGNDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276132
• PubChem SID: 162072194
• PubChem CID: 5712178

CALCULATED PROPERTIES

• Acid pKa: 15.056604
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9400487
• LogD (pH = 7.4): 3.9400487
• Log P: 3.9400487
• Molar Refractivity: 75.7181 cm^3
• Polarizability: 29.772324 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true