(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C23H22N2O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H22N2O4BrCl |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@@H](c(cc1)ccc1Cl)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22BrClN2O4/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(25)8-4-15)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,28H,9-14H2/t20-/m1/s1 |
| InChIK | BPKNKFOTOGKZMH-HXUWFJFHSA-N |
| TotalMolweight | 505.795 |
| Molweight | 505.795 |
| MonoisotopicMass | 504.045146 |
| CLogP | 2.9391 |
| CLogS | -3.208 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 330.5 |
| Relative PSA | 0.17029 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | -0.97973 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off