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

• ChemBase ID: 116744
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: C1(C(=O)N(c2c(C1)cccc2)Cc1ccccc1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C26H25NO3/c1-2-30-25(29)26(17-20-11-5-3-6-12-20)18-22-15-9-10-16-23(22)27(24(26)28)19-21-13-7-4-8-14-21/h3-16H,2,17-19H2,1H3
• InChIKey: JGMGSWGNRKEENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653094
• PubChem SID: 162101043
• PubChem CID: 45496502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.476926
• LogD (pH = 7.4): 5.476926
• Log P: 5.476926
• Molar Refractivity: 116.9208 cm^3
• Polarizability: 45.490314 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.386

Product Information

• Purity: 95+%