Basic information
- CAS
892156-91-1- Standard SMILES
COc1ccc(C(CC(=O)c2ccc(Cl)cc2Cl)C(C#N)C(=O)N2CCCCC2)cc1OC- InChIKey
HBJKJMJSTQURPS-UHFFFAOYSA-N- Molecular formula
- C25H26Cl2N2O4
- Average molar mass
- 489.4 g/mol
- Monoisotopic mass
- 488.1269627
Names & identifiers
- Preferred name
- 5-(2,4-DI-CL-PH)-3-(3,4-DI-Meo-PH)-5-oxo-2-(1-piperidinylcarbonyl)pentanenitrile
- IUPAC
- 5-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5-oxo-2-(piperidine-1-carbonyl)pentanenitrile
- English name
- 5-(2,4-Di-Cl-Ph)-3-(3,4-di-MeO-Ph)-5-oxo-2-(1-piperidinylcarbonyl)pentanenitrile
- Molecular formula
- C25H26Cl2N2O4
- Molecular weight
- 489.39
Names & synonyms
AKOS0244056865-(2,4-DI-CL-PH)-3-(3,4-DI-MEO-PH)-5-OXO-2-(1-PIPERIDINYLCARBONYL)PENTANENITRILE1-Piperidinepropanenitrile, α-[3-(2,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-β-oxo-
Database identifiers
- CAS
892156-91-1- PubChem CID
- 5225834
- EC Number
- 123-054-8
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 79.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 720
Physicochemical properties
- Boiling point
- 698.22 · 698.220±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.283 · 1.283±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.136 · 10.136±0.20(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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