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

• ChemBase ID: 116748
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C1(CN(c2c(C1)cccc2)C(=O)C)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2N(C1)C(=O)C
• InChI: InChI=1S/C21H23NO3/c1-3-25-20(24)21(13-17-9-5-4-6-10-17)14-18-11-7-8-12-19(18)22(15-21)16(2)23/h4-12H,3,13-15H2,1-2H3
• InChIKey: VFJLHUIPPJKCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-acetyl-3-benzyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-acetyl-3-benzyl-2,4-dihydroquinoline-3-carboxylate
• Synonyms: Ethyl 1-acetyl-3-benzyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate

Database IDs

• MDL Number: MFCD16631742
• PubChem SID: 162101854
• PubChem CID: 45496506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5752203
• LogD (pH = 7.4): 3.5752203
• Log P: 3.5752203
• Molar Refractivity: 96.7481 cm^3
• Polarizability: 37.726074 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.074

Product Information

• Purity: 95+%