(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H18N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H18N2O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(Cc1ccncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H18N2O6/c26-21(15-3-4-16-18(12-15)31-11-10-30-16)19-20(17-2-1-9-29-17)25(23(28)22(19)27)13-14-5-7-24-8-6-14/h1-9,12,20,26H,10-11,13H2/t20-/m1/s1 |
| InChIK | SGCFDBYQYMJNHX-HXUWFJFHSA-N |
| TotalMolweight | 418.404 |
| Molweight | 418.404 |
| MonoisotopicMass | 418.116488 |
| CLogP | 1.5238 |
| CLogS | -2.54 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 303.08 |
| Relative PSA | 0.28973 |
| PolarSurfaceArea | 102.1 |
| Druglikeness | -6.6161 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
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