5-[5,6-bis(2H-1,3-benzodioxol-5-yl)-1,3,8-trioxo-4,7-diphenyl-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-2-chlorobenzoic acid
Chemical Structure Depiction of
5-[5,6-bis(2H-1,3-benzodioxol-5-yl)-1,3,8-trioxo-4,7-diphenyl-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-2-chlorobenzoic acid
5-[5,6-bis(2H-1,3-benzodioxol-5-yl)-1,3,8-trioxo-4,7-diphenyl-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-2-chlorobenzoic acid
Compound characteristics
| Compound ID: | 8007-3125 |
| Compound Name: | 5-[5,6-bis(2H-1,3-benzodioxol-5-yl)-1,3,8-trioxo-4,7-diphenyl-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-2-chlorobenzoic acid |
| Molecular Weight: | 724.12 |
| Molecular Formula: | C42 H26 Cl N O9 |
| Smiles: | C1Oc2ccc(cc2O1)C1=C(c2ccc3c(c2)OCO3)C2(C3C(C(N(C3=O)c3ccc(c(c3)C(O)=O)[Cl])=O)C1(C2=O)c1ccccc1)c1ccccc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.9416 |
| logD: | 3.3351 |
| logSw: | -5.9982 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 104.424 |
| InChI Key: | YLQHKWUFKMIVGV-UHFFFAOYSA-N |