2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}phenyl benzoate
Chemical Structure Depiction of
2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}phenyl benzoate
2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}phenyl benzoate
Compound characteristics
| Compound ID: | C482-0681 |
| Compound Name: | 2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}phenyl benzoate |
| Molecular Weight: | 452.26 |
| Molecular Formula: | C21 H14 Br N3 O4 |
| Smiles: | Cc1cc(NC(C(=C/c2ccc(c(c2)[Br])OC(c2ccccc2)=O)\C#N)=O)no1 |
| Stereo: | ACHIRAL |
| logP: | 4.54 |
| logD: | 3.02 |
| logSw: | -5.22 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 175.82 |
| InChI Key: | QGRBTPUOERRINA-UHFFFAOYSA-N |