(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H19N2O5I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-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-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19N2O5I |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(Cc1ccncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H19IN2O5/c26-18-4-1-16(2-5-18)22-21(23(29)17-3-6-19-20(13-17)33-12-11-32-19)24(30)25(31)28(22)14-15-7-9-27-10-8-15/h1-10,13,22,29H,11-12,14H2/t22-/m1/s1 |
| InChIK | BYLIIKIQGZJWGK-JOCHJYFZSA-N |
| TotalMolweight | 554.335 |
| Molweight | 554.335 |
| MonoisotopicMass | 554.033871 |
| CLogP | 2.7722 |
| CLogS | -3.874 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 339.67 |
| Relative PSA | 0.21698 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -6.1383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| 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-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off