5-(1,3-Dioxolan-2-YL)-2-(4-ethoxybenzoyl)thiophene , CAS No.898778-61-5

CAS: 898778-61-5 Cat. No.: D1278089 Molecular Weight: 304.36 PubChem CID: 24723515

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)C(=O)C2=CC=C(S2)C3OCCO3
• IUPAC Name: [5-(1,3-dioxolan-2-yl)thiophen-2-yl]-(4-ethoxyphenyl)methanone
• InChIKey: IIDIDXFGNVNTLT-UHFFFAOYSA-N
• INCHI: 1S/C16H16O4S/c1-2-18-12-5-3-11(4-6-12)15(17)13-7-8-14(21-13)16-19-9-10-20-16/h3-8,16H,2,9-10H2,1H3
• Isomeric SMILES: CCOC1=CC=C(C=C1)C(=O)C2=CC=C(S2)C3OCCO3
• PubChem CID: 24723515
• Molecular Weight: 304.36

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: Thiophene carboxylic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 2,5-disubstituted thiophenes Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Phenoxy compound - Benzoyl - Phenol ether - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - 2,5-disubstituted thiophene - Monocyclic benzene moiety - Benzenoid - Meta-dioxolane - Heteroaromatic compound - Thiophene - Ether - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Aromatic heteromonocyclic 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: 304.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 304.077 Da
• Monoisotopic Mass: 304.077 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 348.000
• 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