(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C33H27NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C33H27NO6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(Oc2ccccc2)ccc1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C33H27NO6/c35-31(24-14-15-27-28(21-24)39-19-18-38-27)29-30(23-10-7-13-26(20-23)40-25-11-5-2-6-12-25)34(33(37)32(29)36)17-16-22-8-3-1-4-9-22/h1-15,20-21,30,35H,16-19H2/t30-/m0/s1 |
| InChIK | HXITWGGWJGFFJI-PMERELPUSA-N |
| TotalMolweight | 533.578 |
| Molweight | 533.578 |
| MonoisotopicMass | 533.183839 |
| CLogP | 5.1617 |
| CLogS | -6.062 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 398.15 |
| Relative PSA | 0.18267 |
| PolarSurfaceArea | 85.3 |
| Druglikeness | -6.3867 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.425 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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