(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
Formula:C26H22N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione |
| MolecularFormula | C26H22N2O5 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccncc1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C26H22N2O5/c29-24(19-6-7-20-21(16-19)33-15-14-32-20)22-23(18-8-11-27-12-9-18)28(26(31)25(22)30)13-10-17-4-2-1-3-5-17/h1-9,11-12,16,23,29H,10,13-15H2/t23-/m0/s1 |
| InChIK | WTTZJBJXFJPTMR-QHCPKHFHSA-N |
| TotalMolweight | 442.47 |
| Molweight | 442.47 |
| MonoisotopicMass | 442.152873 |
| CLogP | 2.7652 |
| CLogS | -2.97 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 327.15 |
| Relative PSA | 0.22528 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -6.3867 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
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