4-[(E)-2-(quinolin-2-yl)ethenyl]benzoic acid

• ChemBase ID: 259225
• Molecular Formular: C18H13NO2
• Molecular Mass: 275.30132
• Monoisotopic Mass: 275.09462866
• SMILES: n1c2c(ccc1/C=C/c1ccc(C(=O)O)cc1)cccc2
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H13NO2/c20-18(21)15-8-5-13(6-9-15)7-11-16-12-10-14-3-1-2-4-17(14)19-16/h1-12H,(H,20,21)/b11-7+
• InChIKey: BYCHJWRZXPXCKH-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(quinolin-2-yl)ethenyl]benzoic acid
• IUPAC Traditional name: 4-[(E)-2-(quinolin-2-yl)ethenyl]benzoic acid
• Synonyms: 4-[(E)-2-(quinolin-2-yl)ethenyl]benzoic acid

Database IDs

• MDL Number: MFCD05988523
• PubChem SID: 164315135
• PubChem CID: 5739640

CALCULATED PROPERTIES

• Acid pKa: 4.3784404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9528716
• LogD (pH = 7.4): 1.275411
• Log P: 3.8107796
• Molar Refractivity: 82.2432 cm^3
• Polarizability: 32.50345 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 4.064

Product Information

• Purity: 95%