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1,3-Bis(4-methoxyphenyl)-1,3-propanedione - 98%, high purity , CAS No.18362-51-1
Basic Description
Synonyms
FT-0637679 | EINECS 242-233-2 | J-011764 | MFCD00025817 | SR-01000195521 | 1,3-Propanedione, 1,3-bis(p-methoxyphenyl)- | AM20030212 | AC-27905 | AE-848/30689062 | dianisoylmethan | (E)-ethyl cinnamate | AB00073862-01 | MLS001163123 | AKOS005429071 | DI(P-
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Linear 1,3-diarylpropanoids
Subclass
Chalcones and dihydrochalcones
Intermediate Tree Nodes
Not available
Direct Parent
Retro-dihydrochalcones
Alternative Parents
Alkyl-phenylketones Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Beta-diketones Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Aryl ketone - Phenoxy compound - Alkyl aryl ether - 1,3-diketone - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504755891
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504755891
IUPAC Name
1,3-bis(4-methoxyphenyl)propane-1,3-dione
INCHI
InChI=1S/C17H16O4/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3
InChIKey
GNMDORSUZRRMFS-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC
Isomeric SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC
WGK Germany
3
Molecular Weight
284.31
Reaxy-Rn
1887085
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1887085&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
116 °C
Molecular Weight
284.310 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
284.105 Da
Monoisotopic Mass
284.105 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
316.000
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
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