methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Compound characteristics
| Compound ID: | V022-9237 |
| Compound Name: | methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate |
| Molecular Weight: | 442.45 |
| Molecular Formula: | C21 H18 N2 O7 S |
| Salt: | not_available |
| Smiles: | CCOc1cc(\C=C2/C(C(=C(Nc3ccc(cc3)[N+]([O-])=O)S2)C(=O)OC)=O)ccc1O |
| Stereo: | ACHIRAL |
| logP: | 4.0363 |
| logD: | 2.6553 |
| logSw: | -3.8327 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 99.677 |
| InChI Key: | BIPSWQCHLGURDT-UHFFFAOYSA-N |