ethyl 2-phenyl-4H-furo[3,2-b]pyrrole-5-carboxylate - ≥97% , CAS No.71971-00-1

CAS: 71971-00-1 Cat. No.: E952424 Molecular Weight: 255.270

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)C=C(O2)C3=CC=CC=C3
• IUPAC Name: ethyl 2-phenyl-4H-furo[3,2-b]pyrrole-5-carboxylate
• InChIKey: QCUOJQGCBZVOAP-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO3/c1-2-18-15(17)12-9-14-11(16-12)8-13(19-14)10-6-4-3-5-7-10/h3-9,16H,2H2,1H3
• Molecular Weight: 255.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrroles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furopyrrole - Pyrrole-2-carboxylic acid or derivatives - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrroles. These are organic polycyclic compounds containing a furan ring fused to a pyrrole ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
• 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: 255.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.09 Da
• Monoisotopic Mass: 255.09 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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