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Dimethomorph - analytical standard，Mixture of E + Z isomers:98%, high purity , CAS No.110488-70-5
Basic Description
Synonyms
(E)-Dimethomorph | SCHEMBL2081736 | Q14850344 | UNII-NU7EH56J7K | Morpholine, 4-[(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]- | CME 151 | Dimethomorph E | (2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en
Specifications & Purity
analytical standard, ≥98%, mixture of E and Z isomers
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylmethanes
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylmethanes
Alternative Parents
Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Morpholines Tertiary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diphenylmethane - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Oxazinane - Aryl chloride - Aryl halide - Morpholine - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Dialkyl ether - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
External Descriptors
Morpholine fungicides
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504763977
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763977
IUPAC Name
(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
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-NBVRZTHBSA-N
Smiles
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
Isomeric SMILES
COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
WGK Germany
2
RTECS
QE0478300
Molecular Weight
387.86
Beilstein
8794474
Reaxy-Rn
8396839
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8396839&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
125-149°C
Molecular Weight
387.900 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
387.124 Da
Monoisotopic Mass
387.124 Da
Topological Polar Surface Area
48.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
512.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Yuanhao Zhou, Jiawen Ai, Lingli Cai, Yiyong Yan, BingZhi Wang, Hongzhen Ma, Quan Yu, Jianhua Zhou, Xinming Huo.
(2023)
Deep learning enabled miniature mass spectrometer for rapid qualitative and quantitative analysis of pesticides on vegetable surfaces. FOOD AND CHEMICAL TOXICOLOGY,
180
(114000).
2.
Yuxian Zhu, Yongyi Zhang, Daoping Zeng, Haoyu Chen, Yu Wang, Jinyi Yang, Hong Wang, Zhenlin Xu, Yuanming Sun, Yuanxin Tian, Yudong Shen.
(2024)
Designing a size exclusion-based hapten and the development of a quantitative and visual time-resolved fluorescence immunochromatography assay strip for detecting dimethomorph and flumorph in a group-specific manner. FOOD CHEMISTRY,
450
(139372).
3.
Chaochao Gong, Sailing Chen, Yunbing Tang, Huiqian Chen, Jianghuan Xie, Yanning Lv, Zhefan Shen, Yang Zhu, Shaowei Wang, Ren-shan Ge, Junzhao Zhao.
(2024)
Effects of organochlorine pesticides on human and rat 17β-hydroxysteroid dehydrogenase 1 activity: Structure-activity relationship and in silico docking analysis. JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY,
240
(106510).
4.
Ya Wang, Yanxin Ma, Hui Wang, Fei Shang, Bo Yang, Yong Han.
(2024)
Smartphone-assisted carbon dots fluorescent sensing platform for visual detection of Thiophanate-methyl in fruits and vegetables. FOOD CHEMISTRY,
441
(138413).
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4 Citations
J2314048