(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C26H20N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C26H20N2O7 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(Cc3ccccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C26H20N2O7/c29-24(18-9-10-20-21(14-18)35-12-11-34-20)22-23(17-7-4-8-19(13-17)28(32)33)27(26(31)25(22)30)15-16-5-2-1-3-6-16/h1-10,13-14,23,29H,11-12,15H2/t23-/m1/s1 |
| InChIK | UGOJQUYTQBMXBW-HSZRJFAPSA-N |
| TotalMolweight | 472.452 |
| Molweight | 472.452 |
| MonoisotopicMass | 472.127053 |
| CLogP | 2.4144 |
| CLogS | -4.113 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 338.3 |
| Relative PSA | 0.27535 |
| PolarSurfaceArea | 121.89 |
| Druglikeness | -11.627 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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