2-methyl-3-(4-nitrophenyl)-4-oxo-4H-1-benzopyran-7-yl N-(4-methylbenzene-1-sulfonyl)-beta-alaninate
Chemical Structure Depiction of
2-methyl-3-(4-nitrophenyl)-4-oxo-4H-1-benzopyran-7-yl N-(4-methylbenzene-1-sulfonyl)-beta-alaninate
2-methyl-3-(4-nitrophenyl)-4-oxo-4H-1-benzopyran-7-yl N-(4-methylbenzene-1-sulfonyl)-beta-alaninate
Compound characteristics
| Compound ID: | Y040-8033 |
| Compound Name: | 2-methyl-3-(4-nitrophenyl)-4-oxo-4H-1-benzopyran-7-yl N-(4-methylbenzene-1-sulfonyl)-beta-alaninate |
| Molecular Weight: | 522.53 |
| Molecular Formula: | C26 H22 N2 O8 S |
| Smiles: | CC1=C(C(c2ccc(cc2O1)OC(CCNS(c1ccc(C)cc1)(=O)=O)=O)=O)c1ccc(cc1)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.4914 |
| logD: | 4.4913 |
| logSw: | -4.3548 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 115.361 |
| InChI Key: | MPEOXLLJVOPMPR-UHFFFAOYSA-N |