(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H19NO3ClI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19NO3ClI |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1I)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H19ClINO3/c26-19-10-6-18(7-11-19)23(29)21-22(17-8-12-20(27)13-9-17)28(25(31)24(21)30)15-14-16-4-2-1-3-5-16/h1-13,22,29H,14-15H2/t22-/m1/s1 |
| InChIK | BBEJDVVJEUYFQR-JOCHJYFZSA-N |
| TotalMolweight | 543.783 |
| Molweight | 543.783 |
| MonoisotopicMass | 543.009819 |
| CLogP | 4.8304 |
| CLogS | -5.335 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 336.07 |
| Relative PSA | 0.12715 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 1.2006 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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