Dimethomorph - analytical standard, ≥98%, mixture of E and Z isomers , CAS No.110488-70-5

CAS: 110488-70-5 Cat. No.: D110040 Molecular Weight: 387.86 Beilstein Registry Number: 8794474 EC Number: 404-200-2

GRADE & PURITY Analytical standard, ≥98%, mixture of E and Z isomers

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

Storage

Room temperature,Cool

Shipped In

Normal

Overview

Dimethomorph is a fungicide belongs to the fungicide group of sterol biosynthesis inhibitor. Dimethomorph can inhibit fungal cell wall formation. Dimethomorph also inhibits androgen receptor (AR) activity in MDA-kb2 cells with an IC20 of 0.263 µM.

Specifications

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

Storage

Room temperature, Cool

Shipped In

Normal

Grade

Analytical standard

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763977
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763977
• Canonical Smiles: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
• IUPAC Name: (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
• InChIKey: QNBTYORWCCMPQP-NBVRZTHBSA-N
• 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+
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility：DMSO
• Sensitivity: Moisture sensitive
• 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

References

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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,      [PMID:38640545] [10.1016/j.foodchem.2024.139372]

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