(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6-bromo-2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

• ChemBase ID: 181002
• Molecular Formular: C26H18BrNO3
• Molecular Mass: 472.33002
• Monoisotopic Mass: 471.04700544
• SMILES: c1(c(c(nc2c1cc(cc2)Br)C)C(=O)/C=C/c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(c1ccccc1)c(c(n2)C)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18BrNO3/c1-16-25(22(29)11-7-17-8-12-23-24(13-17)31-15-30-23)26(18-5-3-2-4-6-18)20-14-19(27)9-10-21(20)28-16/h2-14H,15H2,1H3/b11-7+
• InChIKey: AYFWDOCIEMSDEK-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6-bromo-2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(6-bromo-2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164236912
• PubChem CID: 5754154

CALCULATED PROPERTIES

• Acid pKa: 16.457096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2129855
• LogD (pH = 7.4): 6.218491
• Log P: 6.2185616
• Molar Refractivity: 123.9157 cm^3
• Polarizability: 49.76503 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds