(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
Formula:C22H19NO5F4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one |
| MolecularFormula | C22H19NO5F4 |
| Smiles | O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COc(cc2)cc3c2OCO3)OCC1 |
| InChI | InChI=1S/C22H19F4NO5/c23-15-3-1-14(18(9-15)22(24,25)26)2-6-21(28)27-7-8-29-17(11-27)12-30-16-4-5-19-20(10-16)32-13-31-19/h1-6,9-10,17H,7-8,11-13H2/t17-/m1/s1 |
| InChIK | GRBFANMUGACHMZ-QGZVFWFLSA-N |
| TotalMolweight | 453.387 |
| Molweight | 453.387 |
| MonoisotopicMass | 453.119936 |
| CLogP | 4.067 |
| CLogS | -4.827 |
| H Acceptors | 6 |
| TotalSurfaceArea | 317.68 |
| Relative PSA | 0.17814 |
| PolarSurfaceArea | 57.23 |
| Druglikeness | -4.2087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one | 2 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off