(2-Butylbenzofuran-3-yl)(4-hydroxy-3-iodophenyl)methanone , CAS No.147030-50-0

CAS: 147030-50-0 Cat. No.: B1358570 EC Number: 642-238-3 PubChem CID: 13455774

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)I
• IUPAC Name: (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone
• InChIKey: SPJWRQCARFHMEB-UHFFFAOYSA-N
• INCHI: 1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
• Isomeric SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)I
• Alternate CAS: 147030-50-0
• PubChem CID: 13455774

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzofurans O-iodophenols Benzoyl derivatives 3-aroylfurans Iodobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Heteroaromatic compounds Oxacyclic compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzofuran - 3-aroylfuran - Benzoyl - 2-iodophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 420.200 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 420.022 Da
• Monoisotopic Mass: 420.022 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• 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