1-[6-(2,4-dichlorophenyl)-4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
Formula:C22H15O2BCl4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[6-(2,4-dichlorophenyl)-4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone is not a drug-like molecule.
| MolName | 1-[6-(2,4-dichlorophenyl)-4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone |
| MolecularFormula | C22H15O2BCl4F2 |
| Smiles | CC(C(C(CC(/C=C/c(ccc(Cl)c1)c1Cl)=C1)c(ccc(Cl)c2)c2Cl)=C1OB(F)F)=O |
| InChI | InChI=1S/C22H15BCl4F2O2/c1-12(30)22-18(17-7-6-16(25)11-20(17)27)8-13(9-21(22)31-23(28)29)2-3-14-4-5-15(24)10-19(14)26/h2-7,9-11,18H,8H2,1H3/t18-/m1/s1 |
| InChIK | HMHHUTJMASBYJF-GOSISDBHSA-N |
| TotalMolweight | 501.978 |
| Molweight | 501.978 |
| MonoisotopicMass | 499.988724 |
| CLogP | 7.2995 |
| CLogS | -7.178 |
| H Acceptors | 2 |
| TotalSurfaceArea | 348.9 |
| Relative PSA | 0.066036 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -6.5375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-[6-(2,4-dichlorophenyl)-4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone | 2 - 1-[6-(2,4-dichlorophenyl)-4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
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