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

• ChemBase ID: 262613
• Molecular Formular: C20H16BrNO2
• Molecular Mass: 382.25054
• Monoisotopic Mass: 381.03644076
• SMILES: c1(c2c(nc(/C=C/c3ccc(cc3)CC)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)/C=C/c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C20H16BrNO2/c1-2-13-3-5-14(6-4-13)7-9-16-12-18(20(23)24)17-11-15(21)8-10-19(17)22-16/h3-12H,2H2,1H3,(H,23,24)/b9-7+
• InChIKey: XINMJXBWMGGONL-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046381
• PubChem SID: 164318523
• PubChem CID: 16774010

CALCULATED PROPERTIES

• Acid pKa: 3.5600452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1526394
• LogD (pH = 7.4): 2.731416
• Log P: 6.0887284
• Molar Refractivity: 99.5082 cm^3
• Polarizability: 38.715813 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 6.798

Product Information

• Purity: 95%