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C22H20NO6F3 (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one | Chemryt

(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

Molecular Formula : C22H20NO6F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

MolecularFormula : C22H20NO6F3

Smiles : O=C(/C=C/c1cccc(OC(F)(F)F)c1)N1CC(COc(cc2)cc3c2OCO3)OCC1

InChI : InChI=1S/C22H20F3NO6/c23-22(24,25)32-17-3-1-2-15(10-17)4-7-21(27)26-8-9-28-18(12-26)13-29-16-5-6-19-20(11-16)31-14-30-19/h1-7,10-11,18H,8-9,12-14H2/t18-/m1/s1

InChIK : QCFSRWOCKLUMFK-GOSISDBHSA-N

TotalMolweight : 451.396

Molweight : 451.396

MonoisotopicMass : 451.124273

CLogP : 4.2169

CLogS : -4.758

H Acceptors : 7

TotalSurfaceArea : 321.33

Relative PSA : 0.20723

PolarSurfaceArea : 66.46

Druglikeness : -5.0187

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.59375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 12

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

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