Propan-2-yl 6-bromo-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate , CAS No.308295-69-4

CAS: 308295-69-4 Cat. No.: P967263 Molecular Weight: 461.300 EC Number: 122-435-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)C3=CC=C(C=C3)OC)C(=O)OC(C)C
• IUPAC Name: propan-2-yl 6-bromo-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
• InChIKey: DTHIFZQZSALFCC-UHFFFAOYSA-N
• INCHI: 1S/C22H21BrO6/c1-12(2)28-22(25)21-13(3)29-19-10-17(23)20(9-16(19)21)27-11-18(24)14-5-7-15(26-4)8-6-14/h5-10,12H,11H2,1-4H3
• Molecular Weight: 461.300

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 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzofurans Furoic acid esters Methoxybenzenes Anisoles Furan-3-carboxylic acid esters Benzoyl derivatives Aryl alkyl ketones Phenoxy compounds Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Furoic acid ester - Benzofuran - Anisole - Furoic acid or derivatives - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Furan-3-carboxylic acid ester - Phenoxy compound - Furan-3-carboxylic acid or derivatives - Alkyl aryl ether - Aryl halide - Benzenoid - Aryl bromide - Monocyclic benzene moiety - Furan - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Oxacycle - Organobromide - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl 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: 461.300 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 460.052 Da
• Monoisotopic Mass: 460.052 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 574.000
• 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