(4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C24H24N2O4Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H24N2O4Br2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c1cccc(Br)c1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H24Br2N2O4/c25-18-7-5-16(6-8-18)22(29)20-21(17-3-1-4-19(26)15-17)28(24(31)23(20)30)10-2-9-27-11-13-32-14-12-27/h1,3-8,15,21,29H,2,9-14H2/t21-/m0/s1 |
| InChIK | KSEJRNFGWCXTMX-NRFANRHFSA-N |
| TotalMolweight | 564.273 |
| Molweight | 564.273 |
| MonoisotopicMass | 562.01028 |
| CLogP | 3.5127 |
| CLogS | -3.576 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 347.47 |
| Relative PSA | 0.16197 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | -0.97721 |
| 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 | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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