(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C27H22N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C27H22N2O7 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CCc3ccccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C27H22N2O7/c30-25(19-9-10-21-22(16-19)36-14-13-35-21)23-24(18-7-4-8-20(15-18)29(33)34)28(27(32)26(23)31)12-11-17-5-2-1-3-6-17/h1-10,15-16,24,30H,11-14H2/t24-/m1/s1 |
| InChIK | YFNTXFNNRMOJLP-XMMPIXPASA-N |
| TotalMolweight | 486.479 |
| Molweight | 486.479 |
| MonoisotopicMass | 486.142703 |
| CLogP | 2.8445 |
| CLogS | -4.225 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 352.06 |
| Relative PSA | 0.26459 |
| PolarSurfaceArea | 121.89 |
| Druglikeness | -11.424 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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