5-[(2-Methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid , CAS No.307552-53-0

CAS: 307552-53-0 Cat. No.: M1284511 Peso molecular: 358.4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1COC2=CC3=C(C=C2)OC(=C3C(=O)O)C4=CC=CC=C4
• IUPAC Name: 5-[(2-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
• InChIKey: YWWXFTRVVNQMNQ-UHFFFAOYSA-N
• INCHI: 1S/C23H18O4/c1-15-7-5-6-10-17(15)14-26-18-11-12-20-19(13-18)21(23(24)25)22(27-20)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,25)
• Peso molecular: 358.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Furoic acids Furan-3-carboxylic acids Toluenes Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Monocarboxylic acid or derivatives - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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: 358.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 358.121 Da
• Monoisotopic Mass: 358.121 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 501.000
• 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