2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 3-methylbenzoate
Chemical Structure Depiction of
2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 3-methylbenzoate
2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 3-methylbenzoate
Compound characteristics
| Compound ID: | C482-0616 |
| Compound Name: | 2-bromo-4-{2-cyano-3-[(5-methyl-3-isoxazolyl)amino]-3-oxo-1-propenyl}-6-methoxyphenyl 3-methylbenzoate |
| Molecular Weight: | 496.32 |
| Molecular Formula: | C23 H18 Br N3 O5 |
| Smiles: | Cc1cccc(c1)C(=O)Oc1c(cc(/C=C(/C#N)C(Nc2cc(C)on2)=O)cc1[Br])OC |
| Stereo: | ACHIRAL |
| logP: | 5.08 |
| logD: | 3.56 |
| logSw: | -6.27 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 182.69 |
| InChI Key: | HRQLNADTPBAXJX-UHFFFAOYSA-N |