(3aR,6aS)-3-(2-Chloro-phenyl)-5-(2,6-dimethyl-phenyl)-3a,6a-dihydro-pyrrolo[3,4-d]isoxazole-4,6-dione
Basic information
- CAS
139395-48-5- Standard SMILES
Cc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O- InChIKey
AUVDGBICWJLLDS-PBHICJAKSA-N- Molecular formula
- C19H15ClN2O3
- Average molar mass
- 354.8 g/mol
- Monoisotopic mass
- 354.07712
Names & identifiers
- Preferred name
- (3aR,6aS)-3-(2-Chloro-phenyl)-5-(2,6-dimethyl-phenyl)-3a,6a-dihydro-pyrrolo[3,4-d]isoxazole-4,6-dione
- IUPAC
- (3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
Names & synonyms
139395-48-5MLS000333486CHEMBL1501380DTXSID401322566HMS2777B04AKOS032391083(3aR,6aS)-3-(2-Chloro-phenyl)-5-(2,6-dimethyl-phenyl)-3a,6a-dihydro-pyrrolo[3,4-d]isoxazole-4,6-dioneSMR000437661(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione(3aR,6aS)-3-(2-Chlorophenyl)-5-(2,6-dimethylphenyl)-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione(3aR,6aS)-3-(2-chlorophenyl)-5-(2,6-dimethylphenyl)-3aH-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
Database identifiers
- CAS
139395-48-5- PubChem CID
- 7614248
- DTXSID
DTXSID401322566- ChEMBL
CHEMBL1501380
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 597
Experimental & physicochemical properties
Solubility39.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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