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(Z) -Dimethomorph

CAT: 0926-NEA21098-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NEA21098-01Size:5 mg
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CAS Number
113210-98-3
Smiles
COC1=C (C=C (C=C1) C (=CC (=O) N2CCOCC2) C3=CC=C (C=C3) Cl) OC
Molecular Formula
C21H22ClNO4
Molecular Weight
387.9 g/mol
Controlled
No

Chemical Information

Dimethomorph Z

(Z)-dimethomorph is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is a tertiary carboxamide, an aromatic ether, an enamide, a member of monochlorobenzenes and a morpholine fungicide.

CAS Number113210-98-3
PubChem CID5463781
IUPAC Name(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
Molecular FormulaC21H22ClNO4
Molecular Weight387.9
XLogP3.9
Topological Polar Surface Area48
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity512
SMILES
COC1=C(C=C(C=C1)/C(=C\C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
InChIKey
QNBTYORWCCMPQP-JXAWBTAJSA-N
Chemical Structure
2D Structure
2D structure of Dimethomorph Z
CAS: 113210-98-3
CID: 5463781
Formula: C21H22ClNO4
MW: 387.9
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight387.9
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass387.1237359
Monoisotopic Mass387.1237359
Topological Polar Surface Area48 Ų
Heavy Atom Count27
Formal Charge0
Complexity512
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes