2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 4-methylbenzoate
Chemical Structure Depiction of
2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 4-methylbenzoate
2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 4-methylbenzoate
Compound characteristics
| Compound ID: | C482-0617 |
| Compound Name: | 2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 4-methylbenzoate |
| Molecular Weight: | 496.32 |
| Molecular Formula: | C23 H18 Br N3 O5 |
| Smiles: | Cc1ccc(cc1)C(=O)Oc1c(cc(/C=C(/C#N)C(Nc2cc(C)on2)=O)cc1[Br])OC |
| Stereo: | ACHIRAL |
| logP: | 5.25 |
| logD: | 3.73 |
| logSw: | -6.51 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 185.48 |
| InChI Key: | SKANIPNPDRBGDD-UHFFFAOYSA-N |