1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 82091
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(c(c1)O)OC
• Canonical SMILES: COc1ccc(cc1O)/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClO3/c1-20-16-9-3-11(10-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3
• InChIKey: IATZESCYNFYSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935364
• PubChem SID: 162069210
• PubChem CID: 5708902

CALCULATED PROPERTIES

• Acid pKa: 9.830644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0331135
• LogD (pH = 7.4): 4.031536
• Log P: 4.0331335
• Molar Refractivity: 80.1259 cm^3
• Polarizability: 30.319574 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true