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

• ChemBase ID: 85533
• Molecular Formular: C17H11ClO2
• Molecular Mass: 282.72104
• Monoisotopic Mass: 282.04475727
• SMILES: o1c(cc2c1cccc2)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H11ClO2/c18-14-7-5-12(6-8-14)16(19)10-9-15-11-13-3-1-2-4-17(13)20-15/h1-11H
• InChIKey: JINCNZTUIKSEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01314325
• PubChem SID: 162072649
• PubChem CID: 5712225

CALCULATED PROPERTIES

• Acid pKa: 14.836915
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5734944
• LogD (pH = 7.4): 4.5734944
• Log P: 4.5734944
• Molar Refractivity: 80.4004 cm^3
• Polarizability: 31.587263 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true