[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenoxyacetate
Basic information
- CAS
923872-00-8- Standard SMILES
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2)c1C- InChIKey
WCJZTXSQWMETHD-UHFFFAOYSA-N- Molecular formula
- C18H19NO5
- Average molar mass
- 329.3 g/mol
- Monoisotopic mass
- 329.12632271
Names & identifiers
- Preferred name
- [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenoxyacetate
- IUPAC
- [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenoxyacetate
Names & synonyms
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenoxyacetateMLS002251812CHEMBL1898465DTXSID001321504HMS3040N21AKOS001260154923872-00-8SMR001314187Z183127462-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl phenoxyacetate
Database identifiers
- CAS
923872-00-8- PubChem CID
- 3455656
- DTXSID
DTXSID001321504- ChEMBL
CHEMBL1898465
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 85.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 472
Experimental & physicochemical properties
Solubility16.3 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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