(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C31H34N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C31H34N2O4 |
| Smiles | CCN(CC)CCN(C(/C(/C1=O)=C(/c2ccc(C)cc2)\O)c2cc(OCc3ccccc3)ccc2)C1=O |
| InChI | InChI=1S/C31H34N2O4/c1-4-32(5-2)18-19-33-28(25-12-9-13-26(20-25)37-21-23-10-7-6-8-11-23)27(30(35)31(33)36)29(34)24-16-14-22(3)15-17-24/h6-17,20,28,34H,4-5,18-19,21H2,1-3H3/t28-/m0/s1 |
| InChIK | LQSPQGUDTQDGJT-NDEPHWFRSA-N |
| TotalMolweight | 498.621 |
| Molweight | 498.621 |
| MonoisotopicMass | 498.251858 |
| CLogP | 4.1435 |
| CLogS | -3.856 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 392.73 |
| Relative PSA | 0.1433 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | 3.7661 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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