ethyl 3-[5-(ethoxycarbonyl)furan-2-yl]-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylate , CAS No.299951-47-6

CAS: 299951-47-6 Cat. No.: E948973 Molecular Weight: 428.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC1=CC2=C(C=C1OC)OC(=C(C2=O)C3=CC=C(O3)C(=O)OCC)C(=O)OCC
• IUPAC Name: ethyl 3-(5-ethoxycarbonylfuran-2-yl)-7-methoxy-4-oxo-6-propylchromene-2-carboxylate
• InChIKey: KBLFCQWYJZCGAP-UHFFFAOYSA-N
• INCHI: 1S/C23H24O8/c1-5-8-13-11-14-18(12-17(13)27-4)31-21(23(26)29-7-3)19(20(14)24)15-9-10-16(30-15)22(25)28-6-2/h9-12H,5-8H2,1-4H3
• Molecular Weight: 428.400

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: Furoic acid esters Anisoles Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Furoic acid ester - Furoic acid or derivatives - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Dicarboxylic acid or derivatives - Furan - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 428.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 428.147 Da
• Monoisotopic Mass: 428.147 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 714.000
• 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