[3-(4-fluorophenyl)-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl]acetic acid , CAS No.853892-54-3

CAS: 853892-54-3 Cat. No.: F934383 Molecular Weight: 366.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=C(C(=O)O2)CC(=O)O)C)C3=C1C(=CO3)C4=CC=C(C=C4)F
• IUPAC Name: 2-[3-(4-fluorophenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-8-yl]acetic acid
• InChIKey: ZGLWQWRCKSOMKU-UHFFFAOYSA-N
• INCHI: 1S/C21H15FO5/c1-10-7-16-19(11(2)14(8-17(23)24)21(25)27-16)20-18(10)15(9-26-20)12-3-5-13(22)6-4-12/h3-7,9H,8H2,1-2H3,(H,23,24)
• Molecular Weight: 366.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Angular furanocoumarins 1-benzopyrans Pyranones and derivatives Fluorobenzenes Aryl fluorides Heteroaromatic compounds Furans Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Angular furanocoumarin - Furanocoumarin - Coumarin - 1-benzopyran - Benzopyran - Pyranone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Furan - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organohalogen compound - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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: 366.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 366.09 Da
• Monoisotopic Mass: 366.09 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 651.000
• 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