(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
Formula:C24H18N3O4Cl2F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C24H18N3O4Cl2F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N(CC1)CCN1C(/C=C/c1ccc(-c(ccc(Cl)c2)c2Cl)o1)=O)=O |
| InChI | InChI=1S/C24H18Cl2F3N3O4/c25-16-2-5-18(19(26)14-16)22-7-3-17(36-22)4-8-23(33)31-11-9-30(10-12-31)20-6-1-15(24(27,28)29)13-21(20)32(34)35/h1-8,13-14H,9-12H2 |
| InChIK | PLBXCZMVTVKDJQ-UHFFFAOYSA-N |
| TotalMolweight | 540.324 |
| Molweight | 540.324 |
| MonoisotopicMass | 539.062645 |
| CLogP | 5.3453 |
| CLogS | -7.213 |
| H Acceptors | 7 |
| TotalSurfaceArea | 372.83 |
| Relative PSA | 0.17346 |
| PolarSurfaceArea | 82.51 |
| Druglikeness | -5.9731 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
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