(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C23H23N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H23N2O5Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1cc(O)ccc1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H23BrN2O5/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(27)14-16)26(23(30)22(19)29)9-8-25-10-12-31-13-11-25/h1-7,14,20,27-28H,8-13H2/t20-/m1/s1 |
| InChIK | RFGLUIORTSAESE-HXUWFJFHSA-N |
| TotalMolweight | 487.349 |
| Molweight | 487.349 |
| MonoisotopicMass | 486.079034 |
| CLogP | 1.9874 |
| CLogS | -2.176 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 321.43 |
| Relative PSA | 0.21585 |
| PolarSurfaceArea | 90.31 |
| Druglikeness | -1.0186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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