2-{[3-(4-chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide , CAS No.714206-48-1

CAS: 714206-48-1 Cat. No.: C938118 Molecular Weight: 329.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC3=C(C=C(C=C3)OCC(=O)N)OC2=O)Cl
• IUPAC Name: 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetamide
• InChIKey: SZMOVUUYVCNNAO-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClNO4/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H2,19,20)
• Molecular Weight: 329.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Lactones Oxacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Halobenzene - Pyranone - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Carboxamide group - Primary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.
• 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: 329.700 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.045 Da
• Monoisotopic Mass: 329.045 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 499.000
• 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