3-(2-Chlorophenyl)-3-[3-(methoxymethoxy)phenyl]propanoic acid , CAS No.1142210-90-9

CAS: 1142210-90-9 Cat. No.: C1285021 PubChem CID: 25220758

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COCOC1=CC=CC(=C1)C(CC(=O)O)C2=CC=CC=C2Cl
• IUPAC Name: 3-(2-chlorophenyl)-3-[3-(methoxymethoxy)phenyl]propanoic acid
• InChIKey: MAJRHDUTXUVEOK-UHFFFAOYSA-N
• INCHI: 1S/C17H17ClO4/c1-21-11-22-13-6-4-5-12(9-13)15(10-17(19)20)14-7-2-3-8-16(14)18/h2-9,15H,10-11H2,1H3,(H,19,20)
• Isomeric SMILES: COCOC1=CC=CC(=C1)C(CC(=O)O)C2=CC=CC=C2Cl
• Alternate CAS: 1142210-90-9
• PubChem CID: 25220758

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanoic acids Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Acetals Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - 3-phenylpropanoic-acid - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organochloride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 320.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 320.082 Da
• Monoisotopic Mass: 320.082 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1