(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H19N2O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H19N2O6Br |
| Smiles | [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CC3OCCC3)C2=O)c1)=O |
| InChI | InChI=1S/C22H19BrN2O6/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(11-14)25(29)30)24(22(28)21(18)27)12-17-5-2-10-31-17/h1,3-4,6-9,11,17,19,26H,2,5,10,12H2 |
| InChIK | QANVPBUHQAJPIP-UHFFFAOYSA-N |
| TotalMolweight | 487.305 |
| Molweight | 487.305 |
| MonoisotopicMass | 486.042649 |
| CLogP | 2.0425 |
| CLogS | -4.127 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 313.43 |
| Relative PSA | 0.26529 |
| PolarSurfaceArea | 112.66 |
| Druglikeness | -7.7261 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
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