6-bromo-3-[(2E)-3-(3-methoxyphenyl)prop-2-enoyl]-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 185212
• Molecular Formular: C25H18BrNO3
• Molecular Mass: 460.31932
• Monoisotopic Mass: 459.04700544
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Br)c1ccccc1)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Br
• InChI: InChI=1S/C25H18BrNO3/c1-30-19-9-5-6-16(14-19)10-13-22(28)24-23(17-7-3-2-4-8-17)20-15-18(26)11-12-21(20)27-25(24)29/h2-15H,1H3,(H,27,29)/b13-10+
• InChIKey: OQNLTHIZXKHFGY-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-[(2E)-3-(3-methoxyphenyl)prop-2-enoyl]-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-3-[(2E)-3-(3-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164241122
• PubChem CID: 5749527

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.9177203
• Log P: 5.9177227
• Molar Refractivity: 132.9595 cm^3
• Polarizability: 45.948093 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 12.619814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9177227

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds