(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C24H22N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H22N2O8 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CC3OCCC3)C2=O)ccc1)=O |
| InChI | InChI=1S/C24H22N2O8/c27-22(15-6-7-18-19(12-15)34-10-9-33-18)20-21(14-3-1-4-16(11-14)26(30)31)25(24(29)23(20)28)13-17-5-2-8-32-17/h1,3-4,6-7,11-12,17,21,27H,2,5,8-10,13H2 |
| InChIK | PRFJBXWMLRMTOB-UHFFFAOYSA-N |
| TotalMolweight | 466.445 |
| Molweight | 466.445 |
| MonoisotopicMass | 466.137618 |
| CLogP | 1.2961 |
| CLogS | -3.475 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 328.82 |
| Relative PSA | 0.3137 |
| PolarSurfaceArea | 131.12 |
| Druglikeness | -12.816 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
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