(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C25H20N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H20N2O5 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CCc3ccccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C25H20N2O5/c28-23(18-10-5-2-6-11-18)21-22(19-12-7-13-20(16-19)27(31)32)26(25(30)24(21)29)15-14-17-8-3-1-4-9-17/h1-13,16,22,28H,14-15H2/t22-/m1/s1 |
| InChIK | NFYKUIOTPPBWPE-JOCHJYFZSA-N |
| TotalMolweight | 428.443 |
| Molweight | 428.443 |
| MonoisotopicMass | 428.137223 |
| CLogP | 2.8657 |
| CLogS | -4.043 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 318.04 |
| Relative PSA | 0.23 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -4.3447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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