HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
AURORA 643 · 3-(1,3-BENZODIOXOL-5-YL)-N-(3,4-DIMETHYLPHENYL)ACRYLAMIDE · 2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)- · (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
Identifiers & Physical Properties
| CAS No. | 300825-67-6 |
|---|---|
| Molecular formula | C18H17NO3 |
| Average molar mass | 295.3 g/mol |
| Monoisotopic mass | 295.1208434 g/mol |
| SMILES | Cc1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1C |
| InChIKey | PFONGEMKAJFFJK-UHFFFAOYSA-N |
| PubChem CID | 692688 |
Chemical & Physical Properties
| XLogP | 4.1 |
|---|---|
| Topological polar surface area | 47.6 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 423 |
| Boiling point | 513.6±50.0 °C(Predicted) |
| Density | 1.256±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 13.62±0.70(Predicted) |