2-methylpropyl 2-(4-methoxyphenyl)quinoline-4-carboxylate

• ChemBase ID: 191437
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OC)C(=O)OCC(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)OCC(C)C
• InChI: InChI=1S/C21H21NO3/c1-14(2)13-25-21(23)18-12-20(15-8-10-16(24-3)11-9-15)22-19-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3
• InChIKey: QNUYJJUNNBCXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-(4-methoxyphenyl)quinoline-4-carboxylate

Database IDs

• PubChem SID: 164247347
• PubChem CID: 805802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2538013
• LogD (pH = 7.4): 5.2540812
• Log P: 5.254085
• Molar Refractivity: 96.9762 cm^3
• Polarizability: 40.439957 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds