Flumorph - analytical standard , CAS No.211867-47-9

CAS: 211867-47-9 Cat. No.: F124364 Summenformel: C₂₁H₂₂FNO₄ Molekulargewicht: 371.4

GRADE & PURITY Analytical standard

Synonyms

AMY3300 | Morpholine,4-[3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-2-propenyl]- | AS-79577 | HY-17521 | CHEBI:83430 | (2E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-(morpholin-4-yl)prop-2-en-1-one | UNII-AV4LX5WS5P | (E)-flumorph | SCHEMBL1389289

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AMY3300 | Morpholine,4-[3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-2-propenyl]- | AS-79577 | HY-17521 | CHEBI:83430 | (2E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-(morpholin-4-yl)prop-2-en-1-one | UNII-AV4LX5WS5P | (E)-flumorph | SCHEMBL1389289

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Aktionsart

INHIBITOR

Namen und Kennungen

• Pubchem Sid: 528772400
• Kanonisches Lächeln: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)F)OC
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
• InChIKey: BKBSMMUEEAWFRX-NBVRZTHBSA-N
• INCHI: 1S/C21H22FNO4/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+
• Isomere SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC
• Molekulargewicht: 371.4
• Reaxy-Rn: 11327126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11327126&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Fluorobenzenes Aryl fluorides Morpholines Tertiary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Methoxybenzene - Anisole - Styrene - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Oxazinane - Morpholine - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Beschreibung: 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: organofluorine compound - aromatic ether - morpholines - alpha,beta-unsaturated carboxylic acid amide

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 371.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 371.153 Da
• Monoisotopic Mass: 371.153 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