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

• ChemBase ID: 116743
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C1(C(=O)N(c2c(C1)cccc2)C)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2N(C1=O)C
• InChI: InChI=1S/C20H21NO3/c1-3-24-19(23)20(13-15-9-5-4-6-10-15)14-16-11-7-8-12-17(16)21(2)18(20)22/h4-12H,3,13-14H2,1-2H3
• InChIKey: DHDRQDSGWHFFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653093
• PubChem SID: 162101042
• PubChem CID: 45496501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7524529
• LogD (pH = 7.4): 3.7524529
• Log P: 3.7524529
• Molar Refractivity: 92.3082 cm^3
• Polarizability: 35.88326 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.598

Product Information

• Purity: 95+%