1-(2-chlorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 84054
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: O=C(c1c(cccc1)Cl)/C=C/c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1/C=C/C(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H11ClO2/c16-13-7-3-2-6-12(13)15(18)10-9-11-5-1-4-8-14(11)17/h1-10,17H
• InChIKey: GJHOECHVMHCVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566691
• PubChem SID: 162071170
• PubChem CID: 5709429

CALCULATED PROPERTIES

• Acid pKa: 8.858315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1906157
• LogD (pH = 7.4): 4.176036
• Log P: 4.1908045
• Molar Refractivity: 73.6627 cm^3
• Polarizability: 27.811598 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true