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

• ChemBase ID: 84057
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: o1c(ccc1)/C=C/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C14H12O3/c1-16-12-6-4-11(5-7-12)14(15)9-8-13-3-2-10-17-13/h2-10H,1H3
• InChIKey: BHFGGNLNMIPQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124113
• PubChem SID: 162071173
• PubChem CID: 5356313

CALCULATED PROPERTIES

• Acid pKa: 15.195224
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7929008
• LogD (pH = 7.4): 2.7929008
• Log P: 2.7929008
• Molar Refractivity: 65.7311 cm^3
• Polarizability: 24.711733 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant