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

• ChemBase ID: 85076
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: o1c(ccc1)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccco1
• InChI: InChI=1S/C13H9ClO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H
• InChIKey: JEWKNWKYSQMIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00020930
• PubChem SID: 162072192
• PubChem CID: 5712176

CALCULATED PROPERTIES

• Acid pKa: 15.077372
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5546167
• LogD (pH = 7.4): 3.5546167
• Log P: 3.5546167
• Molar Refractivity: 64.0727 cm^3
• Polarizability: 24.064543 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true