methyl 4-[1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxo-ethyl]benzoate

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C18H16O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10,15,19H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)C(=O)C(c1ccc(cc1)C(=O)OC)O, and by the IUPAC name[cheminf_000107]: methyl 4-[1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]benzoate. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-54644 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 136.1 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations