Basic information
- CAS
616213-08-2- Standard SMILES
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2F)cc1F- InChIKey
GQTXHNCKJBDKQB-XTQSDGFTSA-N- Molecular formula
- C25H26F2N2O5
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.18097826
Names & identifiers
- Preferred name
- 4-(3-fluoro-4-methoxybenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
- IUPAC
- (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
- English name
- 4-(3-Fluoro-4-methoxybenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one
- Molecular formula
- C25H26F2N2O5
- Molecular weight
- 472.48
Names & synonyms
4-(3-fluoro-4-methoxybenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one616213-08-2STK812729AKOS002195854AKOS016060802Z577816624-(3-FLUORO-4-METHOXYBENZOYL)-5-(2-FLUOROPHENYL)-3-HYDROXY-1-[3-(4-MORPHOLINYL)PROPYL]-1,5-DIHYDRO-2H-PYRROL-2-ONE4-[(3-fluoro-4-methoxyphenyl)carbonyl]-5-(2-fluorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one2H-Pyrrol-2-one, 4-(3-fluoro-4-methoxybenzoyl)-5-(2-fluorophenyl)-1,5-dihydro-3-hydroxy-1-[3-(4-morpholinyl)propyl]-
Database identifiers
- CAS
616213-08-2- PubChem CID
- 5737726
- EC Number
- 134-857-8
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 772
Physicochemical properties
- Boiling point
- 655 · 655.000±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.5 · 4.500±1.00(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
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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