(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H15NO4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H15NO4BrCl |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1Cl)N(Cc1ccco1)C1=O)/C1=O |
| InChI | InChI=1S/C22H15BrClNO4/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(24)10-6-13)25(22(28)21(18)27)12-17-2-1-11-29-17/h1-11,19,26H,12H2/t19-/m1/s1 |
| InChIK | XBMGOCJAODXHDA-LJQANCHMSA-N |
| TotalMolweight | 472.721 |
| Molweight | 472.721 |
| MonoisotopicMass | 470.987297 |
| CLogP | 3.8771 |
| CLogS | -4.723 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.35 |
| Relative PSA | 0.18676 |
| PolarSurfaceArea | 70.75 |
| Druglikeness | -1.3312 |
| 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 | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off