[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
Basic information
- CAS
876920-38-6- Standard SMILES
Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1C- InChIKey
ZDVZAANHUOTLTD-UHFFFAOYSA-N- Molecular formula
- C17H18ClNO3
- Average molar mass
- 319.8 g/mol
- Monoisotopic mass
- 319.0975211
Names & identifiers
- Preferred name
- [2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
- IUPAC
- [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
Names & synonyms
MLS002251569CHEMBL1732047DTXSID901328971HMS3089B10[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetateAKOS001203120SMR0013139592-Oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl (4-chlorophenyl)acetate876920-38-6
Database identifiers
- CAS
876920-38-6- PubChem CID
- 8934006
- DTXSID
DTXSID901328971- ChEMBL
CHEMBL1732047
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 48.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 407
Experimental & physicochemical properties
Solubility21.3 [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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