Basic information
- CAS
10118-54-4- Standard SMILES
CCOC(=O)C1=C(C)C(=C(c2[nH]c(C)c(C(=O)OCC)c2C)c2[nH]c(C)c(C(=O)OCC)c2C)N=C1C- InChIKey
XCJYCVPCODWPOZ-UHFFFAOYSA-N- Molecular formula
- C28H35N3O6
- Average molar mass
- 509.6 g/mol
- Monoisotopic mass
- 509.25258584
Names & identifiers
- Preferred name
- Diethyl 5,5'-{[4-(ethoxycarbonyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methylene}bis(2,4-dimethyl-1H-pyrrole-3-carboxylate)
- IUPAC
- ethyl 5-[bis(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
Names & synonyms
10118-54-4NSC81375DTXSID50292296NSC-813751H-Pyrrole-3-carboxylic acid, 5-[[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl][4-(ethoxycarbonyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl]-2,4-dimethyl-, ethyl ester (9CI)Diethyl 5,5'-{[4-(ethoxycarbonyl)-3,5-dimethyl-2H-pyrrol-2-ylidene]methylene}bis(2,4-dimethyl-1H-pyrrole-3-carboxylate)
Database identifiers
- CAS
10118-54-4- PubChem CID
- 255682
- DTXSID
DTXSID50292296
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 969
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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