3-(5-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid
Chemical Structure Depiction of
3-(5-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid
3-(5-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid
Compound characteristics
| Compound ID: | 4489-8214 |
| Compound Name: | 3-(5-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid |
| Molecular Weight: | 480.82 |
| Molecular Formula: | C23 H13 Cl N2 O8 |
| Smiles: | C1Oc2ccc(cc2O1)N1C(C(=C\c2ccc(c3cc(ccc3[Cl])C(O)=O)o2)\C(NC1=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0052 |
| logD: | 0.6337 |
| logSw: | -4.2971 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 106.484 |
| InChI Key: | XQMQYEIDKDDDNV-UHFFFAOYSA-N |