1-[6-(4-chlorophenyl)-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
Formula:C22H17O2BCl2F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[6-(4-chlorophenyl)-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone is not a drug-like molecule.
| MolName | 1-[6-(4-chlorophenyl)-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone |
| MolecularFormula | C22H17O2BCl2F2 |
| Smiles | CC(C(C(CC(/C=C/c(cc1)ccc1Cl)=C1)c(cc2)ccc2Cl)=C1OB(F)F)=O |
| InChI | InChI=1S/C22H17BCl2F2O2/c1-14(28)22-20(17-6-10-19(25)11-7-17)12-16(13-21(22)29-23(26)27)3-2-15-4-8-18(24)9-5-15/h2-11,13,20H,12H2,1H3/t20-/m1/s1 |
| InChIK | PGCRMOCDFHZMQB-HXUWFJFHSA-N |
| TotalMolweight | 433.088 |
| Molweight | 433.088 |
| MonoisotopicMass | 432.06667 |
| CLogP | 6.0875 |
| CLogS | -5.706 |
| H Acceptors | 2 |
| TotalSurfaceArea | 318.06 |
| Relative PSA | 0.072439 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -6.5375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-[6-(4-chlorophenyl)-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone | 2 - 1-[6-(4-chlorophenyl)-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
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