(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
Formula:C19H18NO6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione |
| MolecularFormula | C19H18NO6Cl |
| Smiles | OCCOCCN(C(c1ccco1)/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)C1=O |
| InChI | InChI=1S/C19H18ClNO6/c20-13-5-3-12(4-6-13)17(23)15-16(14-2-1-9-27-14)21(19(25)18(15)24)7-10-26-11-8-22/h1-6,9,16,22-23H,7-8,10-11H2/t16-/m0/s1 |
| InChIK | VUQMAQDREASPKP-INIZCTEOSA-N |
| TotalMolweight | 391.806 |
| Molweight | 391.806 |
| MonoisotopicMass | 391.082266 |
| CLogP | 1.1209 |
| CLogS | -2.28 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 283.59 |
| Relative PSA | 0.28189 |
| PolarSurfaceArea | 100.21 |
| Druglikeness | -2.5275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
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