(4E)-1-benzyl-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
Formula:C26H20NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-1-benzyl-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-benzyl-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C26H20NO5Br |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(Cc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C26H20BrNO5/c27-19-8-4-7-17(13-19)23-22(24(29)18-9-10-20-21(14-18)33-12-11-32-20)25(30)26(31)28(23)15-16-5-2-1-3-6-16/h1-10,13-14,23,29H,11-12,15H2/t23-/m1/s1 |
| InChIK | ZEUWZLJTQRGIPD-HSZRJFAPSA-N |
| TotalMolweight | 506.351 |
| Molweight | 506.351 |
| MonoisotopicMass | 505.052485 |
| CLogP | 4.0612 |
| CLogS | -4.487 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 333.26 |
| Relative PSA | 0.18823 |
| PolarSurfaceArea | 76.07 |
| Druglikeness | -8.3679 |
| 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 | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-benzyl-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
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