(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
Formula:C21H20NO6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C21H20NO6Br |
| Smiles | OCCOCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Br)\O)c2cc(O)ccc2)C1=O |
| InChI | InChI=1S/C21H20BrNO6/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(25)12-14)23(21(28)20(17)27)8-10-29-11-9-24/h1-7,12,18,24-26H,8-11H2/t18-/m1/s1 |
| InChIK | AYUOQCSYSXAPKK-GOSISDBHSA-N |
| TotalMolweight | 462.295 |
| Molweight | 462.295 |
| MonoisotopicMass | 461.0474 |
| CLogP | 1.7057 |
| CLogS | -2.4 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 303.46 |
| Relative PSA | 0.2601 |
| PolarSurfaceArea | 107.3 |
| Druglikeness | -4.4127 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
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