3-amino-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide - ≥95% , CAS No.608121-84-2

CAS: 608121-84-2 Cat. No.: A1016255 Molecular Weight: 282.3 PubChem CID: 5147896

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3O2)N
• IUPAC Name: 3-amino-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• InChIKey: SYXFMGOKBJHMHA-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O3/c1-20-11-8-6-10(7-9-11)18-16(19)15-14(17)12-4-2-3-5-13(12)21-15/h2-9H,17H2,1H3,(H,18,19)
• Isomeric SMILES: COC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3O2)N
• PubChem CID: 5147896
• Molecular Weight: 282.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Benzofurans Methoxyanilines Phenoxy compounds Methoxybenzenes Furoic acid and derivatives 2-heteroaryl carboxamides Anisoles Alkyl aryl ethers Primary aromatic amines Heteroaromatic compounds Vinylogous amides Amino acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-furanilide - Methoxyaniline - Benzofuran - Phenol ether - 2-heteroaryl carboxamide - Methoxybenzene - Anisole - Phenoxy compound - Furoic acid or derivatives - Alkyl aryl ether - Primary aromatic amine - Heteroaromatic compound - Furan - Vinylogous amide - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 282.290 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.1 Da
• Monoisotopic Mass: 282.1 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 369.000
• 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