(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H18N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H18N2O8 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(Cc3ccco3)C2=O)cc1)=O |
| InChI | InChI=1S/C24H18N2O8/c27-22(15-5-8-18-19(12-15)34-11-10-33-18)20-21(14-3-6-16(7-4-14)26(30)31)25(24(29)23(20)28)13-17-2-1-9-32-17/h1-9,12,21,27H,10-11,13H2/t21-/m1/s1 |
| InChIK | NVWBLOMHXKOYRQ-OAQYLSRUSA-N |
| TotalMolweight | 462.413 |
| Molweight | 462.413 |
| MonoisotopicMass | 462.106318 |
| CLogP | 1.6031 |
| CLogS | -3.795 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 327.99 |
| Relative PSA | 0.32702 |
| PolarSurfaceArea | 135.03 |
| Druglikeness | -11.601 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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