(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
Formula:C26H20NO5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C26H20NO5F |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C26H20FNO5/c27-19-9-5-4-8-18(19)23-22(24(29)17-10-11-20-21(14-17)33-13-12-32-20)25(30)26(31)28(23)15-16-6-2-1-3-7-16/h1-11,14,23,29H,12-13,15H2/t23-/m1/s1 |
| InChIK | NNCQGBPOCBRKJZ-HSZRJFAPSA-N |
| TotalMolweight | 445.445 |
| Molweight | 445.445 |
| MonoisotopicMass | 445.132552 |
| CLogP | 3.4368 |
| CLogS | -3.967 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 320.98 |
| Relative PSA | 0.19543 |
| PolarSurfaceArea | 76.07 |
| Druglikeness | -7.9179 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
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