4-(5-{4-[(Pent-1-yl)oxy]phenyl}isoxazol-3-yl)benzoic acid - ≥98% , CAS No.179162-55-1

CAS: 179162-55-1 Cat. No.: P346000 Molecular Weight: 351.4 PubChem CID: 9975224

GRADE & PURITY ≥98%

Synonyms

4-{5-[4-(Pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic acid, 3-(4-Carboxyphenyl)-5-[4-(pentyloxy)phenyl]-1,2-oxazole

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-{5-[4-(Pentyloxy)phenyl]-1, 2-oxazol-3-yl}benzoic acid, 3-(4-Carboxyphenyl)-5-[4-(pentyloxy)phenyl]-1, 2-oxazole

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196486
• Canonical Smiles: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
• InChIKey: PDTXSIGPZDVVIX-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO4/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h5-12,14H,2-4,13H2,1H3,(H,23,24)
• Isomeric SMILES: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)O
• PubChem CID: 9975224
• Molecular Weight: 351.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Isoxazoles Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Isoxazole - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 351.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 351.147 Da
• Monoisotopic Mass: 351.147 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 428.000
• 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