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

• ChemBase ID: 262608
• Molecular Formular: C18H11BrClNO2
• Molecular Mass: 388.64244
• Monoisotopic Mass: 386.96616828
• SMILES: c1(c2c(nc(/C=C/c3ccc(Cl)cc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)/C=C/c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C18H11BrClNO2/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: KLGMKIOVWBDWPX-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049207
• PubChem SID: 164318518
• PubChem CID: 16776757

CALCULATED PROPERTIES

• Acid pKa: 3.5600443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.798694
• LogD (pH = 7.4): 2.3774707
• Log P: 5.7347827
• Molar Refractivity: 94.6708 cm^3
• Polarizability: 37.020035 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 320 - 322°C
• Hydrophobicity(logP): 6.483

Product Information

• Purity: 95%