Ici 116258
Basic information
- CAS
102904-11-0- Standard SMILES
CC(C)(C)C(=O)Oc1ccc(C(O)CNCCNC(=O)c2ccc(Cl)cc2)cc1OC(=O)C(C)(C)C- InChIKey
OCJAVPIJUPKLSM-UHFFFAOYSA-N- Molecular formula
- C27H35ClN2O6
- Average molar mass
- 519 g/mol
- Monoisotopic mass
- 518.2183645
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ici 116258
- IUPAC
- [4-[2-[2-[(4-chlorobenzoyl)amino]ethylamino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
Names & synonyms
102904-11-0Ici 116,258Ici 116258ICI-116,258RefChem:147611ICI-116258[4-[2-[2-[(4-chlorobenzoyl)amino]ethylamino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoateDTXSID209081154-(2-{[2-(4-Chlorobenzamido)ethyl]amino}-1-hydroxyethyl)-1,2-phenylene bis(2,2-dimethylpropanoate)Propanoic acid, 2,2-dimethyl-, 4-(2-((2-((4-chlorobenzoyl)amino)ethyl)amino)-1-hydroxyethyl)-1,2-phenylene ester
Database identifiers
- CAS
102904-11-0- PubChem CID
- 128183
- DTXSID
DTXSID20908115
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 13
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 740
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Related reactions
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Compound notes
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