(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C24H24N2O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H24N2O4BrCl |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c(cc1)ccc1Cl)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H24BrClN2O4/c25-18-6-2-17(3-7-18)22(29)20-21(16-4-8-19(26)9-5-16)28(24(31)23(20)30)11-1-10-27-12-14-32-15-13-27/h2-9,21,29H,1,10-15H2/t21-/m0/s1 |
| InChIK | JKYUSLXYPOAVCN-NRFANRHFSA-N |
| TotalMolweight | 519.822 |
| Molweight | 519.822 |
| MonoisotopicMass | 518.060796 |
| CLogP | 3.3935 |
| CLogS | -3.478 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 344.26 |
| Relative PSA | 0.16348 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | -0.93527 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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