(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H20NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H20NO5Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1cc(O)ccc1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H20BrNO5/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(25)11-14)24(22(28)21(18)27)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,25-26H,2,5,10,12H2 |
| InChIK | KQDCPOMHMGYSPE-UHFFFAOYSA-N |
| TotalMolweight | 458.307 |
| Molweight | 458.307 |
| MonoisotopicMass | 457.052485 |
| CLogP | 2.6184 |
| CLogS | -3.371 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 296.11 |
| Relative PSA | 0.22232 |
| PolarSurfaceArea | 87.07 |
| Druglikeness | -2.7315 |
| 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 | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
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