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

• ChemBase ID: 84055
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: o1c(ccc1)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C13H9ClO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H
• InChIKey: BSRFCMNOLFOGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00239041
• PubChem SID: 162071171
• PubChem CID: 5354878

CALCULATED PROPERTIES

• Acid pKa: 14.971379
• 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: 24.066002 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true