(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H20N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H20N2O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(Cc1ccncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H20N2O6/c28-18-3-1-2-16(12-18)22-21(23(29)17-4-5-19-20(13-17)33-11-10-32-19)24(30)25(31)27(22)14-15-6-8-26-9-7-15/h1-9,12-13,22,28-29H,10-11,14H2/t22-/m0/s1 |
| InChIK | DDVVNMNKAJPVIL-QFIPXVFZSA-N |
| TotalMolweight | 444.442 |
| Molweight | 444.442 |
| MonoisotopicMass | 444.132138 |
| CLogP | 1.9894 |
| CLogS | -2.562 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 319.74 |
| Relative PSA | 0.27147 |
| PolarSurfaceArea | 109.19 |
| Druglikeness | -6.5779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
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