(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C27H22NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C27H22NO5Br |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Br)c1)N(CCc1ccccc1)C1=O)/C1=O |
| InChI | InChI=1S/C27H22BrNO5/c28-20-8-4-7-18(15-20)24-23(25(30)19-9-10-21-22(16-19)34-14-13-33-21)26(31)27(32)29(24)12-11-17-5-2-1-3-6-17/h1-10,15-16,24,30H,11-14H2/t24-/m1/s1 |
| InChIK | KMPBDTZDCRSTHZ-XMMPIXPASA-N |
| TotalMolweight | 520.378 |
| Molweight | 520.378 |
| MonoisotopicMass | 519.068135 |
| CLogP | 4.4913 |
| CLogS | -4.599 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 347.02 |
| Relative PSA | 0.18077 |
| PolarSurfaceArea | 76.07 |
| Druglikeness | -8.1767 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
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