Butanoic acid, 1,1'-((3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene) ester , CAS No.62625-15-4

CAS: 62625-15-4 Cat. No.: B1331279 EC Number: 263-646-4 PubChem CID: 98158

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC=C(C=C4)OC(=O)CCC
• IUPAC Name: [4-[1-(4-butanoyloxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] butanoate
• InChIKey: JKODXQNSKLMPQT-UHFFFAOYSA-N
• INCHI: 1S/C28H26O6/c1-3-7-25(29)32-21-15-11-19(12-16-21)28(24-10-6-5-9-23(24)27(31)34-28)20-13-17-22(18-14-20)33-26(30)8-4-2/h5-6,9-18H,3-4,7-8H2,1-2H3
• Isomeric SMILES: CCCC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC=C(C=C4)OC(=O)CCC
• Alternate CAS: 62625-15-4
• PubChem CID: 98158
• NSC Number: 83609

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 Phenol esters Tricarboxylic acids and derivatives Phenoxy compounds Fatty acid esters Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Isobenzofuranone - Phenol ester - Phthalide - Isocoumaran - Tricarboxylic acid or derivatives - Phenoxy compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - 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: 458.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 458.173 Da
• Monoisotopic Mass: 458.173 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 676.000
• 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