HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
ethyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate · Cycloocta[b]thiophene-3-carboxylic acid, 2-[[4-(2,4-dichlorophenoxy)-1-oxobutyl]amino]-4,5,6,7,8,9-hexahydro-, ethyl ester
![Ethyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate molecular structure](/img/chemical/178819866.png)
Identifiers & Physical Properties
| CAS No. | 352682-66-7 |
|---|---|
| Molecular formula | C23H27Cl2NO4S |
| Average molar mass | 484.4 g/mol |
| SMILES | CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCCC2 |
| InChIKey | ROFJQHCWIBQVOX-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 7.4 |
|---|---|
| Topological polar surface area | 92.9 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 9 |
| Heavy atoms | 31 |
| Formal charge | 0 |
| Complexity | 596 |
| Boiling point | 681.9±55.0 °C(Predicted) |
| Density | 1.295±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 13.94±0.20(Predicted) |