2-[1-(Furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]indene-1,3-dione , CAS No.503432-63-1

CAS: 503432-63-1 Cat. No.: F1260979 Molecular Weight: 331.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=C2C(=O)C3=CC=CC=C3C2=O)C=C(N1CC4=CC=CO4)C
• IUPAC Name: 2-[1-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]indene-1,3-dione
• InChIKey: MHXSZWHQYPAFRO-UHFFFAOYSA-N
• INCHI: 1S/C21H17NO3/c1-13-10-15(11-14(2)22(13)12-16-6-5-9-25-16)19-20(23)17-7-3-4-8-18(17)21(19)24/h3-11H,12H2,1-2H3
• Molecular Weight: 331.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl ketones Dihydropyridines Aralkylamines Heteroaromatic compounds Furans Trialkylamines Oxacyclic compounds Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indanedione - Aryl ketone - Dihydropyridine - Aralkylamine - Hydropyridine - Furan - Heteroaromatic compound - Ketone - Tertiary amine - Tertiary aliphatic amine - Enamine - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
• 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: 331.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 331.121 Da
• Monoisotopic Mass: 331.121 Da
• Topological Polar Surface Area: 50.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 652.000
• 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