4-[(4-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
Chemical Structure Depiction of
4-[(4-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
4-[(4-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
Compound characteristics
| Compound ID: | 3657-2733 |
| Compound Name: | 4-[(4-{[1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid |
| Molecular Weight: | 516.46 |
| Molecular Formula: | C27 H20 N2 O9 |
| Smiles: | COc1cc(\C=C2/C(NC(N(C2=O)c2ccc3c(c2)OCO3)=O)=O)ccc1OCc1ccc(cc1)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.333 |
| logD: | 0.3615 |
| logSw: | -3.4775 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 113.859 |
| InChI Key: | NBNXVBFDJZFSJI-UHFFFAOYSA-N |