(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
Formula:C26H21NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)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-(3-hydroxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C26H21NO6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C26H21NO6/c28-19-8-4-7-17(13-19)23-22(24(29)18-9-10-20-21(14-18)33-12-11-32-20)25(30)26(31)27(23)15-16-5-2-1-3-6-16/h1-10,13-14,23,28-29H,11-12,15H2/t23-/m0/s1 |
| InChIK | ZIFWHNJDEUOIMJ-QHCPKHFHSA-N |
| TotalMolweight | 443.454 |
| Molweight | 443.454 |
| MonoisotopicMass | 443.136889 |
| CLogP | 2.9903 |
| CLogS | -3.357 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 320.98 |
| Relative PSA | 0.23625 |
| PolarSurfaceArea | 96.3 |
| Druglikeness | -6.5779 |
| 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 | 8 |
| 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-(3-hydroxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off