4-(Hexyloxy)-4'-biphenylcarboxylic acid , CAS No.59748-16-2

CAS: 59748-16-2 Cat. No.: H668834 Peso molecular: 298.4 PubChem CID: 3563820

Synonyms

4-(Hexyloxy)-4'-biphenylcarboxylic acid | 4-(4-hexoxyphenyl)benzoic Acid | 4-n-Hexyloxybiphenyl-4'-carboxylic acid | 4'-(hexyloxy)biphenyl-4-carboxylic acid | 4'-(HEXYLOXY)-[1,1'-BIPHENYL]-4-CARBOXYLIC ACID | DTXSID80393684 | IWWNTISKHOYKAN-UHFFFAOYSA-N |

Storage

Room temperature

Specifications

Sinónimos

4-(Hexyloxy)-4'-biphenylcarboxylic acid | 4-(4-hexoxyphenyl)benzoic Acid | 4-n-Hexyloxybiphenyl-4'-carboxylic acid | 4'-(hexyloxy)biphenyl-4-carboxylic acid | 4'-(HEXYLOXY)-[1, 1'-BIPHENYL]-4-CARBOXYLIC ACID | DTXSID80393684 | IWWNTISKHOYKAN-UHFFFAOYSA-N |

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 5.5

Nombres e identificadores

• Sonrisas canónicas: CCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(4-hexoxyphenyl)benzoic acid
• InChIKey: IWWNTISKHOYKAN-UHFFFAOYSA-N
• INCHI: 1S/C19H22O3/c1-2-3-4-5-14-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)
• Isómeros SMILES: CCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 3563820
• Peso molecular: 298.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Objetivos asociados (humanos)

RARB Tclin Retinoic acid receptor beta (1 Activities)

Discover Target: RARB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 298.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 298.157 Da
• Monoisotopic Mass: 298.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 313.000
• 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

Referencias

1. Zhongchen Yang, Shengbo Zhu, Yongliang Liu, Xiaoling Niu, Ran Chen, Yilin Su, Jinhu Yuan, Wenzhi Zhang, Xinbing Chen, Zhongwei An.  (2024)  Effect of Functional Group Positional Isomerization on the Mesomorphic Properties and Thermal Stability of Biphenyl Ester Liquid Crystals.  ChemistrySelect,  9  (1): (e202302977).  [PMID:] [10.1002/slct.202302977]