(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H24N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H24N2O5 |
| Smiles | CCCOc1cccc(/C(/O)=C(/C(c2ccc(C)o2)N(Cc2cnccc2)C2=O)\C2=O)c1 |
| InChI | InChI=1S/C25H24N2O5/c1-3-12-31-19-8-4-7-18(13-19)23(28)21-22(20-10-9-16(2)32-20)27(25(30)24(21)29)15-17-6-5-11-26-14-17/h4-11,13-14,22,28H,3,12,15H2,1-2H3/t22-/m1/s1 |
| InChIK | WDSADVKDMLBYBQ-JOCHJYFZSA-N |
| TotalMolweight | 432.475 |
| Molweight | 432.475 |
| MonoisotopicMass | 432.168523 |
| CLogP | 2.7336 |
| CLogS | -3.314 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 331.1 |
| Relative PSA | 0.235 |
| PolarSurfaceArea | 92.87 |
| Druglikeness | -0.89295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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