1-[6-(4-butoxyphenyl)-4-[(E)-2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
Formula:C30H35O4BF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[6-(4-butoxyphenyl)-4-[(E)-2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone is not a drug-like molecule.
| MolName | 1-[6-(4-butoxyphenyl)-4-[(E)-2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone |
| MolecularFormula | C30H35O4BF2 |
| Smiles | CCCCOc1ccc(C(CC(/C=C/c(cc2)ccc2OCCCC)=C2)C(C(C)=O)=C2OB(F)F)cc1 |
| InChI | InChI=1S/C30H35BF2O4/c1-4-6-18-35-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)34)29(21-24)37-31(32)33)25-12-16-27(17-13-25)36-19-7-5-2/h8-17,21,28H,4-7,18-20H2,1-3H3/t28-/m0/s1 |
| InChIK | QPWVDTWPGACHDT-NDEPHWFRSA-N |
| TotalMolweight | 508.411 |
| Molweight | 508.411 |
| MonoisotopicMass | 508.259646 |
| CLogP | 7.3657 |
| CLogS | -5.95 |
| H Acceptors | 4 |
| TotalSurfaceArea | 414.3 |
| Relative PSA | 0.10389 |
| PolarSurfaceArea | 44.76 |
| Druglikeness | -11.623 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | unwanted atom |
| Shape Index | 0.62162 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 14 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 5 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-[6-(4-butoxyphenyl)-4-[(E)-2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone | 2 - 1-[6-(4-butoxyphenyl)-4-[(E)-2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
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