(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C31H31N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C31H31N2O5Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1OCc1ccccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C31H31ClN2O5/c32-25-11-7-24(8-12-25)29(35)27-28(23-9-13-26(14-10-23)39-21-22-5-2-1-3-6-22)34(31(37)30(27)36)16-4-15-33-17-19-38-20-18-33/h1-3,5-14,28,35H,4,15-21H2/t28-/m1/s1 |
| InChIK | HVISTBADNPZIEU-MUUNZHRXSA-N |
| TotalMolweight | 547.049 |
| Molweight | 547.049 |
| MonoisotopicMass | 546.19215 |
| CLogP | 4.0164 |
| CLogS | -3.985 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 409.15 |
| Relative PSA | 0.16199 |
| PolarSurfaceArea | 79.31 |
| Druglikeness | 0.85473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48718 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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