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

• ChemBase ID: 83799
• Molecular Formular: C22H17BrO2
• Molecular Mass: 393.27318
• Monoisotopic Mass: 392.04119178
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(cc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H17BrO2/c23-19-13-10-17(11-14-19)12-15-21(24)20-8-4-5-9-22(20)25-16-18-6-2-1-3-7-18/h1-15H,16H2
• InChIKey: VCACIBSDCCBXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180065
• PubChem SID: 162070916
• PubChem CID: 5709326

CALCULATED PROPERTIES

• Acid pKa: 16.382656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2258797
• LogD (pH = 7.4): 6.2258797
• Log P: 6.2258797
• Molar Refractivity: 105.5756 cm^3
• Polarizability: 40.092014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false