(2E)-3-(2-ethoxyquinolin-3-yl)prop-2-enoic acid

• ChemBase ID: 252264
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1c(c(/C=C/C(=O)O)cc2c1cccc2)OCC
• Canonical SMILES: CCOc1nc2ccccc2cc1/C=C/C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-2-18-14-11(7-8-13(16)17)9-10-5-3-4-6-12(10)15-14/h3-9H,2H2,1H3,(H,16,17)/b8-7+
• InChIKey: NWIXTYOMOKXFNS-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-ethoxyquinolin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-ethoxyquinolin-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-ethoxyquinolin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD04610246
• PubChem SID: 164308174
• PubChem CID: 2451331

CALCULATED PROPERTIES

• Acid pKa: 4.179588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7379948
• LogD (pH = 7.4): 0.032492
• Log P: 3.087335
• Molar Refractivity: 68.5065 cm^3
• Polarizability: 27.16995 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%