Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C21H19NO5ClF | Cheminformatics
Menu

(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one

Molecular Formula : C21H19NO5ClF | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one

MolecularFormula : C21H19NO5ClF

Smiles : O=C(/C=C/c(c(F)ccc1)c1Cl)N1CC(COc(cc2)cc3c2OCO3)OCC1

InChI : InChI=1S/C21H19ClFNO5/c22-17-2-1-3-18(23)16(17)5-7-21(25)24-8-9-26-15(11-24)12-27-14-4-6-19-20(10-14)29-13-28-19/h1-7,10,15H,8-9,11-13H2/t15-/m1/s1

InChIK : PFNUFXNPBPVKGK-OAHLLOKOSA-N

TotalMolweight : 419.835

Molweight : 419.835

MonoisotopicMass : 419.093579

CLogP : 3.8247

CLogS : -4.785

H Acceptors : 6

TotalSurfaceArea : 303.64

Relative PSA : 0.18637

PolarSurfaceArea : 57.23

Druglikeness : 1.6954

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58621

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Amides : 1

StereoCon : racemate

Click to Load Molecule:
1 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
2 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments