Basic information
- CAS
104575-35-1- Standard SMILES
CC(=O)Oc1cc(C(=O)OCCn2c([N+](=O)[O-])cnc2-c2ccc(F)cc2)cc(OC(C)=O)c1OC(C)=O- InChIKey
AIWLDVZNQACZRG-UHFFFAOYSA-N- Molecular formula
- C24H20FN3O10
- Average molar mass
- 529.4 g/mol
- Monoisotopic mass
- 529.11327201
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-tris(acetyloxy)-, 2-(2-(4-fluorophenyl)-5-nitro-1H-imidazol-1-yl)ethyl ester
- IUPAC
- 2-[2-(4-fluorophenyl)-5-nitroimidazol-1-yl]ethyl 3,4,5-triacetyloxybenzoate
Names & synonyms
104575-35-1Benzoic acid, 3,4,5-tris(acetyloxy)-, 2-(2-(4-fluorophenyl)-5-nitro-1H-imidazol-1-yl)ethyl ester2-(2-(4-Fluorophenyl)-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-tris(acetyloxy)benzoate2-[2-(4-Fluorophenyl)-5-nitro-1H-imidazol-1-yl]ethyl 3,4,5-tris(acetyloxy)benzoateCHEMBL41586DTXSID40146577
Database identifiers
- CAS
104575-35-1- PubChem CID
- 149337
- DTXSID
DTXSID40146577- ChEMBL
CHEMBL41586
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 865
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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