(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C29H21N2O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C29H21N2O4Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@H](c1cc(Oc2ccccc2)ccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C29H21ClN2O4/c30-22-13-11-20(12-14-22)27(33)25-26(32(29(35)28(25)34)18-19-6-5-15-31-17-19)21-7-4-10-24(16-21)36-23-8-2-1-3-9-23/h1-17,26,33H,18H2/t26-/m0/s1 |
| InChIK | NQHJHEACMBQKLI-SANMLTNESA-N |
| TotalMolweight | 496.949 |
| Molweight | 496.949 |
| MonoisotopicMass | 496.118985 |
| CLogP | 4.3579 |
| CLogS | -5.709 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 364.55 |
| Relative PSA | 0.17474 |
| PolarSurfaceArea | 79.73 |
| Druglikeness | 0.54597 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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