(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C25H25N2O6I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H25N2O6I |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C25H25IN2O6/c26-18-4-1-16(2-5-18)22-21(23(29)17-3-6-19-20(15-17)34-14-13-33-19)24(30)25(31)28(22)8-7-27-9-11-32-12-10-27/h1-6,15,22,29H,7-14H2/t22-/m1/s1 |
| InChIK | BCIBLCJJEXBRRM-JOCHJYFZSA-N |
| TotalMolweight | 576.382 |
| Molweight | 576.382 |
| MonoisotopicMass | 576.075736 |
| CLogP | 2.0238 |
| CLogS | -2.836 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 356.75 |
| Relative PSA | 0.21382 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | -5.7235 |
| 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 | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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