(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H14N2O3BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H14N2O3BrF |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1F)N(C1=O)c2ncccc2)/C1=O |
| InChI | InChI=1S/C22H14BrFN2O3/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(24)11-7-13)26(22(29)21(18)28)17-3-1-2-12-25-17/h1-12,19,27H/t19-/m1/s1 |
| InChIK | XWKLXTTXZZSPFI-LJQANCHMSA-N |
| TotalMolweight | 453.266 |
| Molweight | 453.266 |
| MonoisotopicMass | 452.017182 |
| CLogP | 3.6108 |
| CLogS | -4.871 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 290.59 |
| Relative PSA | 0.1848 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -3.7153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off