ethyl 3-benzyl-1-ethyl-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 116745
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C1(C(=O)N(c2c(C1)cccc2)CC)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2N(C1=O)CC
• InChI: InChI=1S/C21H23NO3/c1-3-22-18-13-9-8-12-17(18)15-21(19(22)23,20(24)25-4-2)14-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
• InChIKey: HNQUXLSNZSULTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-ethyl-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-ethyl-2-oxo-4H-quinoline-3-carboxylate
• Synonyms: Ethyl 3-benzyl-1-ethyl-2-oxo-1,2,3,4-tetrahydro-3-quinolinecarboxylate

Database IDs

• MDL Number: MFCD16653095
• PubChem SID: 162102433
• PubChem CID: 45496503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1092606
• LogD (pH = 7.4): 4.1092606
• Log P: 4.1092606
• Molar Refractivity: 97.0568 cm^3
• Polarizability: 37.72584 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.939

Product Information

• Purity: 95+%