1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 83811
• Molecular Formular: C22H16Cl2O2
• Molecular Mass: 383.26724
• Monoisotopic Mass: 382.05273511
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(c(c1)Cl)Cl)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C22H16Cl2O2/c23-19-12-10-16(14-20(19)24)11-13-21(25)18-8-4-5-9-22(18)26-15-17-6-2-1-3-7-17/h1-14H,15H2
• InChIKey: ABGDRYIAWNIEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180080
• PubChem SID: 162070928
• PubChem CID: 5368268

CALCULATED PROPERTIES

• Acid pKa: 16.255878
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6652164
• LogD (pH = 7.4): 6.6652164
• Log P: 6.6652164
• Molar Refractivity: 107.5624 cm^3
• Polarizability: 41.19433 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false