(4，6-Dihydroxy-1，3-phenylene)bis(phenylmethanone) - ≥95% , CAS No.3088-15-1

CAS: 3088-15-1 Cat. No.: B697888 Peso molecular: 318.3 Número EC: 638-994-9 PubChem CID: 520495

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 5

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2O)O)C(=O)C3=CC=CC=C3
• IUPAC Name: (5-benzoyl-2,4-dihydroxyphenyl)-phenylmethanone
• InChIKey: GOZHNJTXLALKRL-UHFFFAOYSA-N
• INCHI: 1S/C20H14O4/c21-17-12-18(22)16(20(24)14-9-5-2-6-10-14)11-15(17)19(23)13-7-3-1-4-8-13/h1-12,21-22H
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2O)O)C(=O)C3=CC=CC=C3
• PubChem CID: 520495
• Peso molecular: 318.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Benzophenones Diphenylmethanes Aryl-phenylketones Resorcinols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Resorcinol - Aryl ketone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

Propiedades químicas y físicas

• Peso molecular: 318.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 318.089 Da
• Monoisotopic Mass: 318.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 409.000
• 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