2-(3-Methoxy-4-nitrophenyl)-4H-chromen-4-one - ≥95% , CAS No.145370-39-4

CAS: 145370-39-4 Cat. No.: H710476 Molecular Weight: 297.26 PubChem CID: 10017512

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2)[N+](=O)[O-]
• IUPAC Name: 2-(3-methoxy-4-nitrophenyl)chromen-4-one
• InChIKey: PXYZRNAKLZWNCF-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO5/c1-21-16-8-10(6-7-12(16)17(19)20)15-9-13(18)11-4-2-3-5-14(11)22-15/h2-9H,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2)[N+](=O)[O-]
• PubChem CID: 10017512
• Molecular Weight: 297.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-O-methylated flavonoids
• Alternative Parents: Flavones Chromones Nitrophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic salts Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - Flavone - Nitrophenyl ether - Chromone - 1-benzopyran - Benzopyran - Nitrobenzene - Methoxyaniline - Phenoxy compound - Phenol ether - Nitroaromatic compound - Anisole - Methoxybenzene - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organoheterocyclic compound - Ether - Oxacycle - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
• 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: 297.260 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 297.064 Da
• Monoisotopic Mass: 297.064 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 483.000
• 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