(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C33H27NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C33H27NO6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C33H27NO6/c35-31(25-14-15-27-28(19-25)39-17-16-38-27)29-30(34(33(37)32(29)36)20-22-8-3-1-4-9-22)24-12-7-13-26(18-24)40-21-23-10-5-2-6-11-23/h1-15,18-19,30,35H,16-17,20-21H2/t30-/m0/s1 |
| InChIK | GSKKMTYYJKFOOP-PMERELPUSA-N |
| TotalMolweight | 533.578 |
| Molweight | 533.578 |
| MonoisotopicMass | 533.183839 |
| CLogP | 4.6841 |
| CLogS | -4.994 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 398.15 |
| Relative PSA | 0.18267 |
| PolarSurfaceArea | 85.3 |
| Druglikeness | -6.5779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45 |
| 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)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off