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

• ChemBase ID: 78686
• Molecular Formular: C17H12O2
• Molecular Mass: 248.27598
• Monoisotopic Mass: 248.08372962
• SMILES: o1c(ccc1)/C=C/C(=O)c1cccc2ccccc12
• Canonical SMILES: O=C(c1cccc2c1cccc2)/C=C/c1ccco1
• InChI: InChI=1S/C17H12O2/c18-17(11-10-14-7-4-12-19-14)16-9-3-6-13-5-1-2-8-15(13)16/h1-12H
• InChIKey: FJJLGOOMXSGOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218096
• PubChem SID: 162043449
• PubChem CID: 5708433

CALCULATED PROPERTIES

• Acid pKa: 14.799594
• 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: 29.773643 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true