(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione
Formula:C24H23N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione is a drug-like molecule.
| MolName | (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione |
| MolecularFormula | C24H23N3O6 |
| Smiles | CCN(c(cccc1)c1C(/C1=C(/C2=C/c(cc3OC)cc(OC)c3OC)\NNC2=O)=O)C1=O |
| InChI | InChI=1S/C24H23N3O6/c1-5-27-16-9-7-6-8-14(16)21(28)19(24(27)30)20-15(23(29)26-25-20)10-13-11-17(31-2)22(33-4)18(12-13)32-3/h6-12,25H,5H2,1-4H3,(H,26,29) |
| InChIK | AZGCJSCYNGCAIH-UHFFFAOYSA-N |
| TotalMolweight | 449.462 |
| Molweight | 449.462 |
| MonoisotopicMass | 449.158687 |
| CLogP | 0.9211 |
| CLogS | -4.606 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 332.92 |
| Relative PSA | 0.28713 |
| PolarSurfaceArea | 106.2 |
| Druglikeness | 5.8702 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione | 2 - (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione
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