8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4H-chromen-4-one , CAS No.844647-26-3

CAS: 844647-26-3 Cat. No.: D1252846 Molecular Weight: 355.4

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN(C)C)OC3=CC=C(C=C3)OC
• IUPAC Name: 8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
• InChIKey: ZGTMHIRULLSPEI-UHFFFAOYSA-N
• INCHI: 1S/C20H21NO5/c1-12-19(26-14-7-5-13(24-4)6-8-14)18(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3
• Molecular Weight: 355.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Diarylethers Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyranones and derivatives Phenoxides Aralkylamines Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Oxacyclic compounds Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Phenoxide - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Quaternary ammonium salt - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Ether - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Molecular Weight: 355.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 355.142 Da
• Monoisotopic Mass: 355.142 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1