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

• ChemBase ID: 82082
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: O=C(c1ccccc1O)/C=C/c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C15H11ClO2/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,17H
• InChIKey: MOKOXBWJYLCGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089717
• PubChem SID: 162069201
• PubChem CID: 5708895

CALCULATED PROPERTIES

• Acid pKa: 8.194447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8399343
• LogD (pH = 7.4): 4.7766476
• Log P: 4.8408046
• Molar Refractivity: 73.6627 cm^3
• Polarizability: 27.79527 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true