Basic information
- CAS
318951-51-8- Standard SMILES
O=C1[C@H]2[C@H](ON(Cc3ccccc3)[C@@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1- InChIKey
KEQLOHMSEPLLJX-VSKRKVRLSA-N- Molecular formula
- C24H19ClN2O3
- Average molar mass
- 418.9 g/mol
Names & identifiers
- Preferred name
- (3S,3aR,6aS)-2-benzyl-5-(4-chlorophenyl)-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
- IUPAC
- (3S,3aR,6aS)-2-benzyl-5-(4-chlorophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
- English name
- 2-Benzyl-5-(4-chlorophenyl)-3-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
- Molecular formula
- C24H19ClN2O3
- Molecular weight
- 418.87
Names & synonyms
(3S,3aR,6aS)-2-benzyl-5-(4-chlorophenyl)-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione318951-51-8(3S,3aR,6aS)-2-benzyl-5-(4-chlorophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dioneAKOS0050977037G-9152-Benzyl-5-(4-chlorophenyl)-3-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione2H-Pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione, 5-(4-chlorophenyl)dihydro-3-phenyl-2-(phenylmethyl)-, (3R,3aS,6aR)-rel-
Database identifiers
- CAS
318951-51-8
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 49.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 638
Physicochemical properties
- Melting point
- 180 · 180-182 °C(Solv: ethyl ether (60-29-7); ethanol (64-17-5))
- Boiling point
- 657.5 · 657.5±65.0 °C(Predicted)
- Density
- 1.361 · 1.361±0.06 g/cm3(Predicted)
- pka
- -1.33 · -1.33±0.40(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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