HuagongsheHuagongshe Chemistry Print Report · For research reference only
Coniferyl ferulate
coniferyl ferulate · Ferulic Acid Impurity 6 · 3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate · [(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate · 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl ester
Identifiers & Physical Properties
| CAS No. | 63644-62-2 |
|---|---|
| Molecular formula | C20H20O6 |
| Average molar mass | 356.4 g/mol |
| SMILES | COc1cc(/C=C/COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O |
| InChIKey | PGLIMMMHQDNVRS-YZQQHVNFSA-N |
| PubChem CID | 6441913 |
| ChEMBL | CHEMBL3823769 |
Chemical & Physical Properties
| XLogP | 3.6 |
|---|---|
| Topological polar surface area | 85.2 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 8 |
| Heavy atoms | 26 |
| Formal charge | 0 |
| Complexity | 489 |
| Boiling point | 570.5±50.0 °C(Predicted) |
| Density | 1.269±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | DMF: 20 mg/mlDMSO: 20 mg/mlEthanol: 3 mg/ml |
| Physical state | A crystalline solid |
| pKa (acidity coefficient) | 8.63±0.20(Predicted) |
| Color | Light yellow to yellow |
| LogP (partition coefficient) | 2.780 (est) |
| FDA UNII | 3SK9G87Y9Q |
Applications & Uses
Uses
Coniferyl ferulate has anticoagulant effect.