3-[N-(2-cyanoethyl)-4-[(E)-[2-[(2,4-dichlorophenoxy)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile
Formula:C23H18N4O3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[N-(2-cyanoethyl)-4-[(E)-[2-[(2,4-dichlorophenoxy)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile is a drug-like molecule.
| MolName | 3-[N-(2-cyanoethyl)-4-[(E)-[2-[(2,4-dichlorophenoxy)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile |
| MolecularFormula | C23H18N4O3Cl2 |
| Smiles | N#CCCN(CCC#N)c1ccc(/C=C2/N=C(COc(ccc(Cl)c3)c3Cl)OC2=O)cc1 |
| InChI | InChI=1S/C23H18Cl2N4O3/c24-17-5-8-21(19(25)14-17)31-15-22-28-20(23(30)32-22)13-16-3-6-18(7-4-16)29(11-1-9-26)12-2-10-27/h3-8,13-14H,1-2,11-12,15H2 |
| InChIK | HEJYTEMZKXARCP-UHFFFAOYSA-N |
| TotalMolweight | 469.327 |
| Molweight | 469.327 |
| MonoisotopicMass | 468.075595 |
| CLogP | 3.513 |
| CLogS | -6.643 |
| H Acceptors | 7 |
| TotalSurfaceArea | 358.31 |
| Relative PSA | 0.20993 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -4.1543 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 3-[N-(2-cyanoethyl)-4-[(E)-[2-[(2,4-dichlorophenoxy)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile | 2 - 3-[N-(2-cyanoethyl)-4-[(E)-[2-[(2,4-dichlorophenoxy)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile
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