ethyl 1-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 118669
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(cn(c2c(c1=O)cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17NO3/c1-2-23-19(22)16-13-20(12-14-8-4-3-5-9-14)17-11-7-6-10-15(17)18(16)21/h3-11,13H,2,12H2,1H3
• InChIKey: RWZQZQCEKZIQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Benzyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD08141530
• PubChem SID: 162099198
• PubChem CID: 11638100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8336127
• LogD (pH = 7.4): 3.8336139
• Log P: 3.8336139
• Molar Refractivity: 89.4581 cm^3
• Polarizability: 33.79134 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.214

Product Information

• Purity: 95+%