(4E,5R)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H18N2O5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E,5R)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H18N2O5Cl2 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\[C@@H](c(cc1)cc(Cl)c1Cl)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H18Cl2N2O5/c26-17-5-3-15(10-18(17)27)22-21(23(30)16-4-6-19-20(11-16)34-9-8-33-19)24(31)25(32)29(22)13-14-2-1-7-28-12-14/h1-7,10-12,22,30H,8-9,13H2/t22-/m1/s1 |
| InChIK | MQGRKTUFFPDSSO-JOCHJYFZSA-N |
| TotalMolweight | 497.333 |
| Molweight | 497.333 |
| MonoisotopicMass | 496.059277 |
| CLogP | 3.5471 |
| CLogS | -4.33 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 344.23 |
| Relative PSA | 0.2141 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -6.5279 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5R)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off