6-bromo-2-[(E)-2-(4-tert-butylphenyl)ethenyl]quinoline-4-carboxylic acid

• ChemBase ID: 262622
• Molecular Formular: C22H20BrNO2
• Molecular Mass: 410.3037
• Monoisotopic Mass: 409.06774089
• SMILES: c1(c2c(nc(/C=C/c3ccc(C(C)(C)C)cc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H20BrNO2/c1-22(2,3)15-7-4-14(5-8-15)6-10-17-13-19(21(25)26)18-12-16(23)9-11-20(18)24-17/h4-13H,1-3H3,(H,25,26)/b10-6+
• InChIKey: KTWRTRPUYPGHPO-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(E)-2-(4-tert-butylphenyl)ethenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(E)-2-(4-tert-butylphenyl)ethenyl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[(E)-2-(4-tert-butylphenyl)ethenyl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09043022
• PubChem SID: 164318532
• PubChem CID: 16770735

CALCULATED PROPERTIES

• Acid pKa: 3.560045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7397056
• LogD (pH = 7.4): 3.3184824
• Log P: 6.6757946
• Molar Refractivity: 108.5319 cm^3
• Polarizability: 42.39143 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 7.596

Product Information

• Purity: 95%