(E)-1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
Formula:C23H19NO3F4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one |
| MolecularFormula | C23H19NO3F4 |
| Smiles | C#Cc1cccc(OCC(C2)OCCN2C(/C=C/c(cc2)c(C(F)(F)F)cc2F)=O)c1 |
| InChI | InChI=1S/C23H19F4NO3/c1-2-16-4-3-5-19(12-16)31-15-20-14-28(10-11-30-20)22(29)9-7-17-6-8-18(24)13-21(17)23(25,26)27/h1,3-9,12-13,20H,10-11,14-15H2/t20-/m1/s1 |
| InChIK | MMAGGMHFROEJQD-HXUWFJFHSA-N |
| TotalMolweight | 433.4 |
| Molweight | 433.4 |
| MonoisotopicMass | 433.130106 |
| CLogP | 4.0568 |
| CLogS | -3.549 |
| H Acceptors | 4 |
| TotalSurfaceArea | 321.23 |
| Relative PSA | 0.11391 |
| PolarSurfaceArea | 38.77 |
| Druglikeness | -4.1397 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one | 2 - (E)-1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
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