ethyl (E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(2-methylpropylamino)but-2-enoate
Formula:C24H28N2O2BF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl (E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(2-methylpropylamino)but-2-enoate is not a drug-like molecule.
| MolName | ethyl (E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(2-methylpropylamino)but-2-enoate |
| MolecularFormula | C24H28N2O2BF3 |
| Smiles | CCOC(/C(/C(/C(F)(F)F)=N/B(c1ccccc1)c1ccccc1)=C(\C)/NCC(C)C)=O |
| InChI | InChI=1S/C24H28BF3N2O2/c1-5-32-23(31)21(18(4)29-16-17(2)3)22(24(26,27)28)30-25(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,29H,5,16H2,1-4H3 |
| InChIK | JAYAVTVOXQCPSS-UHFFFAOYSA-N |
| TotalMolweight | 444.303 |
| Molweight | 444.303 |
| MonoisotopicMass | 444.219592 |
| CLogP | 5.4992 |
| CLogS | -4.398 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 351.24 |
| Relative PSA | 0.13099 |
| PolarSurfaceArea | 50.69 |
| Druglikeness | -17.945 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; unwanted atom |
| Shape Index | 0.40625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 11 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 11 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - ethyl (E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(2-methylpropylamino)but-2-enoate | 2 - ethyl (E)-2-[(Z)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(2-methylpropylamino)but-2-enoate
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