ethyl 6-methyl-2-phenylquinoline-4-carboxylate

• ChemBase ID: 110403
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: CCOC(=O)c1cc(nc2c1cc(C)cc2)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(nc2c1cc(C)cc2)c1ccccc1
• InChI: InChI=1S/C19H17NO2/c1-3-22-19(21)16-12-18(14-7-5-4-6-8-14)20-17-10-9-13(2)11-15(16)17/h4-12H,3H2,1-2H3
• InChIKey: BUDBHJPMAKXMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-phenylquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 6-methyl-2-phenylquinoline-4-carboxylate
• Synonyms: NEOCINCHOPHEN

Database IDs

• CAS Number: 485-34-7
• EC Number: 207-615-5
• PubChem SID: 162095872
• PubChem CID: 68089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.037394
• LogD (pH = 7.4): 5.0376787
• Log P: 5.0376825
• Molar Refractivity: 86.5586 cm^3
• Polarizability: 36.04863 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214863

MP Biomedicals Rare Chemical collection