N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)furan-2-carboxamide , CAS No.618407-15-1

CAS: 618407-15-1 Cat. No.: N934256 Molecular Weight: 396.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)furan-2-carboxamide
• InChIKey: LASHFDPBPIXGCZ-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O6/c1-27-18-8-3-14(13-20(18)28-2)11-12-22-21(24)19-10-9-17(29-19)15-4-6-16(7-5-15)23(25)26/h3-10,13H,11-12H2,1-2H3,(H,22,24)
• Molecular Weight: 396.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Nitrobenzenes Phenoxy compounds 2-heteroaryl carboxamides Anisoles Furoic acid and derivatives Nitroaromatic compounds Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Nitrobenzene - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Alkyl aryl ether - Furan - Heteroaromatic compound - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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: 396.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 396.132 Da
• Monoisotopic Mass: 396.132 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 546.000
• 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