ethyl 2-oxo-2-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)acetate

• ChemBase ID: 60732
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: N1(C(CC(c2c1cccc2)(c1ccccc1)C)(C)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)N1c2ccccc2C(CC1(C)C)(C)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-5-26-20(25)19(24)23-18-14-10-9-13-17(18)22(4,15-21(23,2)3)16-11-7-6-8-12-16/h6-14H,5,15H2,1-4H3
• InChIKey: DZUCKZHCZIGEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01796019
• PubChem SID: 162026473
• PubChem CID: 2874871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.673131
• LogD (pH = 7.4): 4.673131
• Log P: 4.673131
• Molar Refractivity: 111.9302 cm^3
• Polarizability: 39.56493 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