({2-oxo-3-[4-(trifluoromethoxy)phenyl]-2H-chromen-7-yl}oxy)acetic acid , CAS No.951935-05-0

CAS: 951935-05-0 Cat. No.: O948415 PubChem CID: 17595403

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC3=C(C=C(C=C3)OCC(=O)O)OC2=O)OC(F)(F)F
• IUPAC Name: 2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxyacetic acid
• InChIKey: LAVPPJZFLYQNHL-UHFFFAOYSA-N
• INCHI: 1S/C18H11F3O6/c19-18(20,21)27-12-4-1-10(2-5-12)14-7-11-3-6-13(25-9-16(22)23)8-15(11)26-17(14)24/h1-8H,9H2,(H,22,23)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC3=C(C=C(C=C3)OCC(=O)O)OC2=O)OC(F)(F)F
• PubChem CID: 17595403

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: Phenoxyacetic acid derivatives Coumarins and derivatives 1-benzopyrans Phenoxy compounds Phenol ethers Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Trihalomethanes Lactones Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Carbonyl compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Phenoxyacetate - Benzopyran - 1-benzopyran - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Trihalomethane - Lactone - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxygen compound - Carbonyl group - Organic oxide - Halomethane - Organohalogen compound - Organofluoride - Organooxygen 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: 380.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 380.051 Da
• Monoisotopic Mass: 380.051 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 594.000
• 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