3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate , CAS No.637750-86-8

CAS: 637750-86-8 Cat. No.: M1269507 Molecular Weight: 392.4

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)C3=CC=CO3)OC4=CC=CC=C4OC
• IUPAC Name: [3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] furan-2-carboxylate
• InChIKey: QHUZKFSODAIFHR-UHFFFAOYSA-N
• INCHI: 1S/C22H16O7/c1-13-21(29-17-7-4-3-6-16(17)25-2)20(23)15-10-9-14(12-19(15)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3
• Molecular Weight: 392.4

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 Furoic acid esters Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Furoic acid ester - Anisole - Furoic acid or derivatives - Phenoxy compound - Phenol ether - Methoxybenzene - Pyranone - Alkyl aryl ether - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen 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: 392.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 392.09 Da
• Monoisotopic Mass: 392.09 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 658.000
• 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