(4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl)acetic acid - ≥97% , CAS No.853892-52-1

CAS: 853892-52-1 Cat. No.: D1340885 PubChem CID: 1769448

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=C(C(=O)O2)CC(=O)O)C)C3=C1C(=CO3)C4=CC=CC=C4
• IUPAC Name: 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)acetic acid
• InChIKey: WJQHNEWGCZKROX-UHFFFAOYSA-N
• INCHI: 1S/C21H16O5/c1-11-8-16-19(12(2)14(9-17(22)23)21(24)26-16)20-18(11)15(10-25-20)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23)
• Isomeric SMILES: CC1=CC2=C(C(=C(C(=O)O2)CC(=O)O)C)C3=C1C(=CO3)C4=CC=CC=C4
• PubChem CID: 1769448

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 Benzene and substituted derivatives Heteroaromatic compounds Furans Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Angular furanocoumarin - Furanocoumarin - Coumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Furan - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - 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: 348.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 348.1 Da
• Monoisotopic Mass: 348.1 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 618.000
• 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