3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl dimethylcarbamate , CAS No.637750-50-6

CAS: 637750-50-6 Cat. No.: M1295631 Molecular Weight: 369.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)N(C)C)OC3=CC=CC=C3OC
• IUPAC Name: [3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] N,N-dimethylcarbamate
• InChIKey: UTEYJMQPNAEFIS-UHFFFAOYSA-N
• INCHI: 1S/C20H19NO6/c1-12-19(27-16-8-6-5-7-15(16)24-4)18(22)14-10-9-13(11-17(14)25-12)26-20(23)21(2)3/h5-11H,1-4H3
• Molecular Weight: 369.4

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 Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Oxacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - 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: 369.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 369.121 Da
• Monoisotopic Mass: 369.121 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 601.000
• 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