Basic information
- Standard SMILES
CCc1c(-c2ccccc2C#N)[nH]c(C=O)c1C(=O)OCc1ccccc1- InChIKey
FRKOHBKJSUTJEN-UHFFFAOYSA-N- Molecular formula
- C22H18N2O3
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.13174244
Names & identifiers
- Preferred name
- Benzyl 5-(2-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
- IUPAC
- benzyl 5-(2-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
Names & synonyms
SCHEMBL4485825FRKOHBKJSUTJEN-UHFFFAOYSA-NBenzyl 5-(2-cyanophenyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
Database identifiers
- PubChem CID
- 11245281
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 83 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 563
Related reactions
2 records
Compound notes
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