(4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C30H24N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C30H24N2O4 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C30H24N2O4/c33-28(23-14-16-31-17-15-23)26-27(32(30(35)29(26)34)19-21-8-3-1-4-9-21)24-12-7-13-25(18-24)36-20-22-10-5-2-6-11-22/h1-18,27,33H,19-20H2/t27-/m0/s1 |
| InChIK | NZBZVADXVFVKMO-MHZLTWQESA-N |
| TotalMolweight | 476.531 |
| Molweight | 476.531 |
| MonoisotopicMass | 476.173608 |
| CLogP | 3.7044 |
| CLogS | -4.017 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 362.89 |
| Relative PSA | 0.17554 |
| PolarSurfaceArea | 79.73 |
| Druglikeness | 0.30208 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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