Methyl 3,3-bis(3,4-dimethoxyphenyl)propanoate , CAS No.632292-73-0

CAS: 632292-73-0 Cat. No.: M1018231 PubChem CID: 1252604

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(CC(=O)OC)C2=CC(=C(C=C2)OC)OC)OC
• IUPAC Name: methyl 3,3-bis(3,4-dimethoxyphenyl)propanoate
• InChIKey: BPEFLUWWKPXOGT-UHFFFAOYSA-N
• INCHI: 1S/C20H24O6/c1-22-16-8-6-13(10-18(16)24-3)15(12-20(21)26-5)14-7-9-17(23-2)19(11-14)25-4/h6-11,15H,12H2,1-5H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C(CC(=O)OC)C2=CC(=C(C=C2)OC)OC)OC
• PubChem CID: 1252604

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: Dimethoxybenzenes Phenoxy compounds Anisoles Fatty acid esters Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - 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: 360.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 360.157 Da
• Monoisotopic Mass: 360.157 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 399.000
• 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