(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C31H26N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C31H26N2O4 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C31H26N2O4/c34-29(24-14-17-32-18-15-24)27-28(33(31(36)30(27)35)19-16-22-8-3-1-4-9-22)25-12-7-13-26(20-25)37-21-23-10-5-2-6-11-23/h1-15,17-18,20,28,34H,16,19,21H2/t28-/m0/s1 |
| InChIK | KLNXQEPNGCLSSP-NDEPHWFRSA-N |
| TotalMolweight | 490.557 |
| Molweight | 490.557 |
| MonoisotopicMass | 490.189258 |
| CLogP | 4.1345 |
| CLogS | -4.129 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 376.65 |
| Relative PSA | 0.16912 |
| PolarSurfaceArea | 79.73 |
| Druglikeness | 0.49333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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