(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione
Formula:C25H22N3O5I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H22N3O5I |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H22IN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,22,30H,1,9-10,12-13H2/t22-/m1/s1 |
| InChIK | URNDEXGCUAZHLI-JOCHJYFZSA-N |
| TotalMolweight | 571.366 |
| Molweight | 571.366 |
| MonoisotopicMass | 571.06042 |
| CLogP | 2.4471 |
| CLogS | -3.031 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 356.39 |
| Relative PSA | 0.22607 |
| PolarSurfaceArea | 93.89 |
| Druglikeness | -4.5733 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione
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