N-acetyl-7-methoxy-2-phenyliminochromene-3-carboxamide , CAS No.313233-26-0

CAS: 313233-26-0 Cat. No.: N957875 Molecular Weight: 336.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC(=O)C1=CC2=C(C=C(C=C2)OC)OC1=NC3=CC=CC=C3
• IUPAC Name: N-acetyl-7-methoxy-2-phenyliminochromene-3-carboxamide
• InChIKey: CEXOXCNJEGDOHW-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O4/c1-12(22)20-18(23)16-10-13-8-9-15(24-2)11-17(13)25-19(16)21-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,22,23)
• Molecular Weight: 336.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Anisoles Alkyl aryl ethers Benzene and substituted derivatives N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Acetamides Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide - Heteroaromatic compound - Dicarboximide - Acetamide - Carboxylic acid imide, n-unsubstituted - Carboxylic acid derivative - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 336.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 336.111 Da
• Monoisotopic Mass: 336.111 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 578.000
• 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