Basic information
- CAS
66144-20-5- Standard SMILES
CCOC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(C(C(C)=O)C(=O)OCC)C1(O)c1ccc([N+](=O)[O-])cc1- InChIKey
WVHMBYMBYCZHTA-UHFFFAOYSA-N- Molecular formula
- C28H32N2O8
- Average molar mass
- 524.6 g/mol
- Monoisotopic mass
- 524.21586598
Names & identifiers
- Preferred name
- 1H-Pyrrole-2-acetic acid, alpha-acetyl-1-(3,5-dimethylphenyl)-4-(ethoxycarbonyl)-2,3-dihydro-3-hydroxy-5-methyl-3-(4-nitrophenyl)-, ethyl ester
- IUPAC
- ethyl 1-(3,5-dimethylphenyl)-2-(1-ethoxy-1,3-dioxobutan-2-yl)-3-hydroxy-5-methyl-3-(4-nitrophenyl)-2H-pyrrole-4-carboxylate
Names & synonyms
66144-20-51H-Pyrrole-2-acetic acid, alpha-acetyl-1-(3,5-dimethylphenyl)-4-(ethoxycarbonyl)-2,3-dihydro-3-hydroxy-5-methyl-3-(4-nitrophenyl)-, ethyl esterDTXSID20984616Ethyl 1-(3,5-dimethylphenyl)-5-(1-ethoxy-1,3-dioxobutan-2-yl)-4-hydroxy-2-methyl-4-(4-nitrophenyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
Database identifiers
- CAS
66144-20-5- PubChem CID
- 181778
- DTXSID
DTXSID20984616
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 941
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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