3-(3-bromo-4-methoxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 83908
• Molecular Formular: C16H13BrO2
• Molecular Mass: 317.17722
• Monoisotopic Mass: 316.00989166
• SMILES: O=C(c1ccccc1)/C=C/c1ccc(c(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1Br)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C16H13BrO2/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: IRUUFCAZUACITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-4-methoxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(3-bromo-4-methoxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(3-bromo-4-methoxyphenyl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00025693
• PubChem SID: 162071024
• PubChem CID: 5382993

CALCULATED PROPERTIES

• Acid pKa: 16.96859
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5014067
• LogD (pH = 7.4): 4.5014067
• Log P: 4.5014067
• Molar Refractivity: 80.963 cm^3
• Polarizability: 30.547321 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true