(5R)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
Formula:C26H31N2O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5R)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (5R)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C26H31N2O4Cl |
| Smiles | CCN(CC)CCN([C@@H](C(C1=O)=C(c(cc2)cc(C)c2OCC)O)c(cc2)ccc2Cl)C1=O |
| InChI | InChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-15-29-23(18-8-11-20(27)12-9-18)22(25(31)26(29)32)24(30)19-10-13-21(33-7-3)17(4)16-19/h8-13,16,23,30H,5-7,14-15H2,1-4H3/t23-/m1/s1 |
| InChIK | VEUKAZLSRUHGHE-HSZRJFAPSA-N |
| TotalMolweight | 470.995 |
| Molweight | 470.995 |
| MonoisotopicMass | 470.197235 |
| CLogP | 3.7377 |
| CLogS | -3.569 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 360.65 |
| Relative PSA | 0.15605 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | 2.6247 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (5R)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione | 2 - (5R)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
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