Acetic acid 3-(3,5-di-tert-butyl-4-hydroxy-phenyl)-4,5-dihydro-isoxazol-5-yl ester
Basic information
- CAS
179461-35-9- Standard SMILES
CC(=O)OC1CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NO1- InChIKey
BQCNQBZBDPWOLJ-UHFFFAOYSA-N- Molecular formula
- C19H27NO4
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.19400834
Names & identifiers
- Preferred name
- Acetic acid 3-(3,5-di-tert-butyl-4-hydroxy-phenyl)-4,5-dihydro-isoxazol-5-yl ester
- IUPAC
- [3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl] acetate
Names & synonyms
3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)-4,5-DIHYDRO-1,2-OXAZOL-5-YL ACETATE179461-35-9MLS000777080CHEMBL1905731DTXSID101320830HMS2751E23STL569941AKOS030508696Acetic acid 3-(3,5-di-tert-butyl-4-hydroxy-phenyl)-4,5-dihydro-isoxazol-5-yl esterSMR0004133783-(3,5-di-tert-butyl-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl acetate[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl] acetate
Database identifiers
- CAS
179461-35-9- PubChem CID
- 3481865
- DTXSID
DTXSID101320830- ChEMBL
CHEMBL1905731
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 68.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 476
Experimental & physicochemical properties
Solubility7.7 [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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