(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H22N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H22N4O6 |
| Smiles | COc(cc1)ccc1/C(/O)=C(/C(c1cccc([N+]([O-])=O)c1)N(CCCn1cncc1)C1=O)\C1=O |
| InChI | InChI=1S/C24H22N4O6/c1-34-19-8-6-16(7-9-19)22(29)20-21(17-4-2-5-18(14-17)28(32)33)27(24(31)23(20)30)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,21,29H,3,11-12H2,1H3/t21-/m1/s1 |
| InChIK | UJBQDPYEGMRVJX-OAQYLSRUSA-N |
| TotalMolweight | 462.461 |
| Molweight | 462.461 |
| MonoisotopicMass | 462.153936 |
| CLogP | 0.8692 |
| CLogS | -2.311 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 342.02 |
| Relative PSA | 0.29528 |
| PolarSurfaceArea | 130.48 |
| Druglikeness | -2.906 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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