7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-4-ylmethyl)chromen-2-one

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/C26H31NO3/c1-3-4-10-26(11-6-5-7-12-26)21-17-23(29-2)22-16-20(25(28)30-24(22)18-21)15-19-8-13-27-14-9-19/h8-9,13-14,16-18H,3-7,10-12,15H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC1(CCCCC1)c1cc(OC)c2c(c1)oc(=O)c(c2)Cc1ccncc1, and by the IUPAC name[cheminf_000107]: 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-4-ylmethyl)chromen-2-one.

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-48649

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

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