[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetic acid - ≥95% , CAS No.141113-49-7

CAS: 141113-49-7 Cat. No.: O1047279 Peso molecular: 296.28 PubChem CID: 17571559

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OCC(=O)O)OC2=O
• IUPAC Name: 2-(2-oxo-3-phenylchromen-7-yl)oxyacetic acid
• InChIKey: WNYVZBLBZWILFE-UHFFFAOYSA-N
• INCHI: 1S/C17H12O5/c18-16(19)10-21-13-7-6-12-8-14(11-4-2-1-3-5-11)17(20)22-15(12)9-13/h1-9H,10H2,(H,18,19)
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OCC(=O)O)OC2=O
• PubChem CID: 17571559
• Peso molecular: 296.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Phenoxyacetic acid derivatives Coumarins and derivatives 1-benzopyrans Phenol ethers Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Phenoxyacetate - Benzopyran - 1-benzopyran - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 296.270 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 296.068 Da
• Monoisotopic Mass: 296.068 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 464.000
• 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