(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Formula:C32H26N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C32H26N2O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1OCc1ccccc1)N(Cc1ccncc1)C1=O)/C1=O |
| InChI | InChI=1S/C32H26N2O6/c35-30(24-8-11-26-27(18-24)39-17-16-38-26)28-29(34(32(37)31(28)36)19-21-12-14-33-15-13-21)23-6-9-25(10-7-23)40-20-22-4-2-1-3-5-22/h1-15,18,29,35H,16-17,19-20H2/t29-/m0/s1 |
| InChIK | PQQFFFIMAABFFE-LJAQVGFWSA-N |
| TotalMolweight | 534.566 |
| Molweight | 534.566 |
| MonoisotopicMass | 534.179088 |
| CLogP | 3.6832 |
| CLogS | -4.199 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 396.91 |
| Relative PSA | 0.21088 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | -6.5779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.475 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| 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-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
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