ethyl 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylate

• ChemBase ID: 181965
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)OCC)C)CC=C)O
• Canonical SMILES: C=CCc1c(C)nc2c(c1O)cc(cc2)C(=O)OCC
• InChI: InChI=1S/C16H17NO3/c1-4-6-12-10(3)17-14-8-7-11(16(19)20-5-2)9-13(14)15(12)18/h4,7-9H,1,5-6H2,2-3H3,(H,17,18)
• InChIKey: QVPKAUUPPPMXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylate

Database IDs

• PubChem SID: 164237875
• PubChem CID: 826030

CALCULATED PROPERTIES

• Acid pKa: 9.4558735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.416807
• LogD (pH = 7.4): 3.4138212
• Log P: 3.417561
• Molar Refractivity: 77.6129 cm^3
• Polarizability: 30.85886 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers 4:1
• Classification: Rare Derivatives of Natural Compounds