3-(furan-2-yl)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 84056
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: o1c(ccc1)/C=C/C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C14H12O2/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3
• InChIKey: OHUPSIYNIKCTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 3-(2-furyl)-1-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00958024
• PubChem SID: 162071172
• PubChem CID: 5709430

CALCULATED PROPERTIES

• Acid pKa: 15.156496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4639933
• LogD (pH = 7.4): 3.4639933
• Log P: 3.4639933
• Molar Refractivity: 64.3091 cm^3
• Polarizability: 23.966185 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true