(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C29H23N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C29H23N3O4 |
| Smiles | O/C(/c(cc1)ccc1OCc1ccccc1)=C(\C(c1cnccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C29H23N3O4/c33-27(22-10-12-24(13-11-22)36-19-20-6-2-1-3-7-20)25-26(23-9-5-15-31-17-23)32(29(35)28(25)34)18-21-8-4-14-30-16-21/h1-17,26,33H,18-19H2/t26-/m0/s1 |
| InChIK | XBTFJFSMKKGYGC-SANMLTNESA-N |
| TotalMolweight | 477.519 |
| Molweight | 477.519 |
| MonoisotopicMass | 477.168857 |
| CLogP | 2.7035 |
| CLogS | -3.222 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 361.65 |
| Relative PSA | 0.20647 |
| PolarSurfaceArea | 92.62 |
| Druglikeness | 0.30208 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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