1-(2-Methoxyphenyl)-3-(3-methoxyphenyl)propan-1-one , CAS No.75849-06-8

CAS: 75849-06-8 Cat. No.: M962029 Molecular Weight: 270.328 PubChem CID: 12648137

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)CCC(=O)C2=CC=CC=C2OC
• IUPAC Name: 1-(2-methoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
• InChIKey: CRYHEFDHRKXZTB-UHFFFAOYSA-N
• INCHI: 1S/C17H18O3/c1-19-14-7-5-6-13(12-14)10-11-16(18)15-8-3-4-9-17(15)20-2/h3-9,12H,10-11H2,1-2H3
• Isomeric SMILES: COC1=CC=CC(=C1)CCC(=O)C2=CC=CC=C2OC
• PubChem CID: 12648137
• Molecular Weight: 270.328

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alkyl-phenylketones Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Ether - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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: 270.320 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 270.126 Da
• Monoisotopic Mass: 270.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 303.000
• 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