(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C28H22N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C28H22N2O5 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(Cc1ccco1)C1=O)/C1=O |
| InChI | InChI=1S/C28H22N2O5/c31-26(20-11-13-29-14-12-20)24-25(30(28(33)27(24)32)17-23-10-5-15-34-23)21-8-4-9-22(16-21)35-18-19-6-2-1-3-7-19/h1-16,25,31H,17-18H2/t25-/m0/s1 |
| InChIK | DMFLKLNWJAMWCI-VWLOTQADSA-N |
| TotalMolweight | 466.492 |
| Molweight | 466.492 |
| MonoisotopicMass | 466.152873 |
| CLogP | 2.8931 |
| CLogS | -3.699 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 352.58 |
| Relative PSA | 0.22069 |
| PolarSurfaceArea | 92.87 |
| Druglikeness | 0.26394 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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