methyl 4-{4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Chemical Structure Depiction of
methyl 4-{4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
methyl 4-{4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Compound characteristics
| Compound ID: | Y501-3741 |
| Compound Name: | methyl 4-{4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Molecular Weight: | 504.02 |
| Molecular Formula: | C26 H27 Cl F N O4 S |
| Smiles: | CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c1cc(COc2ccc(cc2[Cl])F)c(C)s1)C(=O)OC |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.6592 |
| logD: | 1.2196 |
| logSw: | -5.9818 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 53.428 |
| InChI Key: | XXBRNBCKXNPGMG-DEOSSOPVSA-N |