Ethyl 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Basic information
- CAS
311784-13-1- Standard SMILES
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1- InChIKey
PQSBTEMQENOFCA-UHFFFAOYSA-N- Molecular formula
- C26H26ClFN2O3
- Average molar mass
- 468.9 g/mol
- Monoisotopic mass
- 468.1615986
Names & identifiers
- Preferred name
- Ethyl 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- IUPAC
- ethyl 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
- English name
- Ethyl 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- Molecular formula
- C26H26ClFN2O3
- Molecular weight
- 468.95
Names & synonyms
ethyl 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylateOprea1_439377ethyl 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylateNSC833301STK756259AKOS001722773AKOS022013863NSC-833301AG-205/11218004SR-01000516822SR-01000516822-13-Quinolinecarboxylic acid, 2-amino-1-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-, ethyl ester
Database identifiers
- CAS
311784-13-1- PubChem CID
- 3789846
- EC Number
- 135-205-5
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 852
Physicochemical properties
- Boiling point
- 611.178 · 611.178±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.329 · 1.329±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.949 · 3.949±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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