(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C27H22NO5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C27H22NO5F |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1F)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C27H22FNO5/c28-20-9-6-18(7-10-20)24-23(25(30)19-8-11-21-22(16-19)34-15-14-33-21)26(31)27(32)29(24)13-12-17-4-2-1-3-5-17/h1-11,16,24,30H,12-15H2/t24-/m1/s1 |
| InChIK | JPHRGWHNXAINQY-XMMPIXPASA-N |
| TotalMolweight | 459.472 |
| Molweight | 459.472 |
| MonoisotopicMass | 459.148202 |
| CLogP | 3.8669 |
| CLogS | -4.079 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 334.74 |
| Relative PSA | 0.1874 |
| PolarSurfaceArea | 76.07 |
| Druglikeness | -7.7267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| 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 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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