Etabenzarone , CAS No.15686-63-2

CAS: 15686-63-2 Cat. No.: E1285693 PubChem CID: 27444

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OCCN(CC)CC

IUPAC Name

[4-[2-(diethylamino)ethoxy]phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone

InChIKey

SNNLEHVMRDCTNG-UHFFFAOYSA-N

INCHI

1S/C23H27NO3/c1-4-20-22(19-9-7-8-10-21(19)27-20)23(25)17-11-13-18(14-12-17)26-16-15-24(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3

Isomeric SMILES

CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OCCN(CC)CC

Alternate CAS

15686-63-2

PubChem CID

27444

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 Phenoxy compounds Phenol ethers Benzoyl derivatives 3-aroylfurans Alkyl aryl ethers Heteroaromatic compounds Trialkylamines Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzofuran - Phenoxy compound - Benzoyl - Phenol ether - 3-aroylfuran - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Oxacycle - Organoheterocyclic compound - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen 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: 365.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 365.199 Da
• Monoisotopic Mass: 365.199 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 457.000
• 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