ethyl 2-(4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoacetate

• ChemBase ID: 61043
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=O)C(=O)OCC)c2c(C(CC1)(c1ccccc1)C)cccc2
• Canonical SMILES: CCOC(=O)C(=O)N1CCC(c2c1cccc2)(C)c1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-3-24-19(23)18(22)21-14-13-20(2,15-9-5-4-6-10-15)16-11-7-8-12-17(16)21/h4-12H,3,13-14H2,1-2H3
• InChIKey: AVBZRXRSRSRCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-methyl-4-phenyl-2,3-dihydroquinolin-1-yl)-2-oxoacetate
• Synonyms: Ethyl (4-methyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)(oxo)acetate

Database IDs

• MDL Number: MFCD19103601
• PubChem SID: 162026784
• PubChem CID: 56760876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.975979
• LogD (pH = 7.4): 3.975979
• Log P: 3.975979
• Molar Refractivity: 102.8732 cm^3
• Polarizability: 35.87945 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false