Ethyl 4-(2-fluoro-5-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Basic information
- CAS
892149-22-3- Standard SMILES
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(I)ccc1F- InChIKey
GUFXUFNQJPOTAG-UHFFFAOYSA-N- Molecular formula
- C21H23FINO3
- Average molar mass
- 483.3 g/mol
- Monoisotopic mass
- 483.07067
Names & identifiers
- Preferred name
- Ethyl 4-(2-fluoro-5-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- IUPAC
- ethyl 4-(2-fluoro-5-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
- English name
- Ethyl 4-(2-fluoro-5-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- Molecular formula
- C21H23FINO3
- Molecular weight
- 483.32
Names & synonyms
AKOS024405338ETHYL 4-(2-FLUORO-5-IODOPHENYL)-2,7,7-TRIMETHYL-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBOXYLATE3-Quinolinecarboxylic acid, 4-(2-fluoro-5-iodophenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, ethyl ester
Database identifiers
- CAS
892149-22-3- PubChem CID
- 4096022
- EC Number
- 121-802-8
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 712
Physicochemical properties
- Boiling point
- 515.713 · 515.713±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.527 · 1.527±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.01 · 1.010±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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