3-(4-Chlorophenyl)naphth(2,3-d)isoxazole-4,9-dione
Basic information
- CAS
38079-04-8- Standard SMILES
CCOC(=O)C1=C(O)C(=O)c2ccoc2C1=O- InChIKey
SXWXRCPGUHMLLI-UHFFFAOYSA-N- Molecular formula
- C11H8O6
- Average molar mass
- 236.18 g/mol
- Monoisotopic mass
- 236.03208797
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)naphth(2,3-d)isoxazole-4,9-dione
- IUPAC
- ethyl 5-hydroxy-4,7-dioxo-1-benzofuran-6-carboxylate
Names & synonyms
38079-04-8IHF9400U6RUNII-IHF9400U6R6-Benzofurancarboxylic acid, 4,7-dihydro-5-hydroxy-4,7-dioxo-, ethyl esterNSC 651210NSC-6512103-(4-Chlorophenyl)naphth(2,3-d)isoxazole-4,9-dioneDTXSID40191486NSC-360496NAPHTH(2,3-D)ISOXAZOLE-4,9-DIONE, 3-(4-CHLOROPHENYL)-RefChem:198189DTXCID50113977
Show more names
NSC651210CHEMBL1997271(6Z)-6-[Ethoxy(hydroxy)methylene]-1-benzo[b]furan-4,5,7(6H)-trioneNCI60_017891ethyl 5-hydroxy-4,7-dioxo-benzofuran-6-carboxylateEthyl 5-hydroxy-4,7-dioxo-4,7-dihydro-1-benzofuran-6-carboxylate
Database identifiers
- CAS
38079-04-8- PubChem CID
- 54686232
- DTXSID
DTXSID40191486- ChEMBL
CHEMBL1997271- UNII
- IHF9400U6R
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 93.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 422
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Compound notes
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