3，3-Bis(1-butyl-2-methyl-1H-indol-3-yl)isobenzofuran-1(3H)-one - ≥95% , CAS No.50292-91-6

CAS: 50292-91-6 Cat. No.: B696075 Molecular Weight: 504.68 EC Number: 256-523-1 PubChem CID: 162583

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCC)C)C
• IUPAC Name: 3,3-bis(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
• InChIKey: JZEPXWWZAJGALH-UHFFFAOYSA-N
• INCHI: 1S/C34H36N2O2/c1-5-7-21-35-23(3)31(26-16-10-13-19-29(26)35)34(28-18-12-9-15-25(28)33(37)38-34)32-24(4)36(22-8-6-2)30-20-14-11-17-27(30)32/h9-20H,5-8,21-22H2,1-4H3
• Isomeric SMILES: CCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCC)C)C
• PubChem CID: 162583
• Molecular Weight: 504.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides 3-alkylindoles N-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - 3-alkylindole - N-alkylindole - Isobenzofuranone - Indole - Isocoumaran - Indole or derivatives - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 504.700 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 504.278 Da
• Monoisotopic Mass: 504.278 Da
• Topological Polar Surface Area: 36.200 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 783.000
• 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