[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
Formula:C22H15NO4F3I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is not a drug-like molecule.
| MolName | [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate |
| MolecularFormula | C22H15NO4F3I |
| Smiles | O=C(C(c1ccccc1)OC(/C=C/c(o1)ccc1I)=O)Nc1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C22H15F3INO4/c23-22(24,25)15-7-4-8-16(13-15)27-21(29)20(14-5-2-1-3-6-14)31-19(28)12-10-17-9-11-18(26)30-17/h1-13,20H,(H,27,29)/t20-/m1/s1 |
| InChIK | BHRZELTXIZYUGV-HXUWFJFHSA-N |
| TotalMolweight | 541.258 |
| Molweight | 541.258 |
| MonoisotopicMass | 540.999791 |
| CLogP | 4.5642 |
| CLogS | -5.734 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 334.17 |
| Relative PSA | 0.18449 |
| PolarSurfaceArea | 68.54 |
| Druglikeness | -5.3511 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate | 2 - [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
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