3-(3,4-dichlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 82087
• Molecular Formular: C15H10Cl2O2
• Molecular Mass: 293.1447
• Monoisotopic Mass: 292.00578492
• SMILES: O=C(c1ccc(cc1)O)/C=C/c1ccc(c(c1)Cl)Cl
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H10Cl2O2/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(18)6-4-11/h1-9,18H
• InChIKey: DXRYJTYVYNBKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(3,4-dichlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01935363
• PubChem SID: 162069206
• PubChem CID: 5708900

CALCULATED PROPERTIES

• Acid pKa: 7.873244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7930264
• LogD (pH = 7.4): 4.6698895
• Log P: 4.7948494
• Molar Refractivity: 78.4675 cm^3
• Polarizability: 29.701214 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true