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

• ChemBase ID: 262615
• Molecular Formular: C18H11BrFNO2
• Molecular Mass: 372.1878432
• Monoisotopic Mass: 370.99571882
• SMILES: c1(c2c(nc(/C=C/c3ccc(F)cc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C18H11BrFNO2/c19-12-4-8-17-15(9-12)16(18(22)23)10-14(21-17)7-3-11-1-5-13(20)6-2-11/h1-10H,(H,22,23)/b7-3+
• InChIKey: UTBXUAKTXDJPAG-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049270
• PubChem SID: 164318525
• PubChem CID: 16776819

CALCULATED PROPERTIES

• Acid pKa: 3.5600452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.337351
• LogD (pH = 7.4): 1.9161279
• Log P: 5.27344
• Molar Refractivity: 90.0824 cm^3
• Polarizability: 34.83642 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 5.913

Product Information

• Purity: 95%