2-methoxy-N-(2-oxo-2H-chromen-6-yl)benzamide , CAS No.695221-03-5

CAS: 695221-03-5 Cat. No.: M1244669 Molecular Weight: 295.29

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(=O)NC2=CC3=C(C=C2)OC(=O)C=C3
• IUPAC Name: 2-methoxy-N-(2-oxochromen-6-yl)benzamide
• InChIKey: OMKMWCMOPQWHEJ-UHFFFAOYSA-N
• INCHI: 1S/C17H13NO4/c1-21-15-5-3-2-4-13(15)17(20)18-12-7-8-14-11(10-12)6-9-16(19)22-14/h2-10H,1H3,(H,18,20)
• Molecular Weight: 295.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Benzamides Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyranones and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Pyranone - Alkyl aryl ether - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Secondary carboxylic acid amide - Lactone - Carboxamide group - Oxacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 295.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 295.084 Da
• Monoisotopic Mass: 295.084 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 462.000
• 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