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

• ChemBase ID: 81915
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: O=C(c1c(cccc1)O)/C=C/c1ccccc1Cl
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C15H11ClO2/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,17H
• InChIKey: SFYVCOWVCRTDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00016442
• PubChem SID: 162069034
• PubChem CID: 5708882

CALCULATED PROPERTIES

• Acid pKa: 8.194239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.839934
• LogD (pH = 7.4): 4.776619
• Log P: 4.8408046
• Molar Refractivity: 73.6627 cm^3
• Polarizability: 27.80087 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true