Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Triphenyl compounds
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Triphenyl compounds
Alternative Parents	Benzene and substituted derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Triphenyl compound - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
External Descriptors	Not available
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

3D Structure

Associated Targets(Human)

KCNN4 Tchem Intermediate conductance calcium-activated potassium channel protein 4 (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	302.400 g/mol
XLogP3	4.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	302.131 Da
Monoisotopic Mass	302.131 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	326.000
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

Solution Calculators

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Reviews

Canonical Smiles	COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
IUPAC Name	methyl 2,2,2-triphenylacetate
InChIKey	ZPGOQUZHRVSLML-UHFFFAOYSA-N
INCHI	1S/C21H18O2/c1-23-20(22)21(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
Isomeric SMILES	COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
PubChem CID	231627
Molecular Weight	302.4

Methyl triphenylacetate , CAS No.5467-21-0

Specifications