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

• ChemBase ID: 85075
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O=C(c1ccco1)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)c1ccco1
• InChI: InChI=1S/C14H12O2/c1-11-4-6-12(7-5-11)8-9-13(15)14-3-2-10-16-14/h2-10H,1H3
• InChIKey: PJMCNUJXJJAQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 2-[3-(4-methylphenyl)acryloyl]furan; 2-(4-Methylcinnamoyl)furan; 1-(Fur-2-yl)-3-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276130
• PubChem SID: 162072191
• PubChem CID: 5712175

CALCULATED PROPERTIES

• Log P: 3.4639933
• Molar Refractivity: 64.3091 cm^3
• Polarizability: 23.970232 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.260098
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4639933
• LogD (pH = 7.4): 3.4639933

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant