2'-anilino-6'-(N-ethyl-N-hexylamino)spiro(isobenzofuran-1(1H),9'-xanthene)-3-one (CHEM044757)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:32:51 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044757
Identification
Common Name2'-anilino-6'-(N-ethyl-N-hexylamino)spiro(isobenzofuran-1(1H),9'-xanthene)-3-one
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC34H34N2O3
Average Molecular Mass518.657 g/mol
Monoisotopic Mass518.257 g/mol
CAS Registry Number70516-52-8
IUPAC Name3'-[ethyl(hexyl)amino]-7'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
Traditional Name3'-[ethyl(hexyl)amino]-7'-(phenylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one
SMILESCCCCCCN(CC)C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=CC(NC2=CC=CC=C2)=C1
InChI IdentifierInChI=1S/C34H34N2O3/c1-3-5-6-12-21-36(4-2)26-18-19-29-32(23-26)38-31-20-17-25(35-24-13-8-7-9-14-24)22-30(31)34(29)28-16-11-10-15-27(28)33(37)39-34/h7-11,13-20,22-23,35H,3-6,12,21H2,1-2H3
InChI KeyVIHKGKGKWXKUCK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Diaryl ether
  • Benzofuranone
  • Phthalide
  • Isobenzofuranone
  • Isocoumaran
  • Isobenzofuran
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Tertiary amine
  • Carboxylic acid ester
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Ether
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.7e-05 g/LALOGPS
logP7.82ALOGPS
logP8.61ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)4.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.8 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity158 m³·mol⁻¹ChemAxon
Polarizability60.66 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1120290000-9caf71e9859391d3dae6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9122640000-78ad96ef52ff342cc69eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053l-9600000000-98568a2020ab799d13eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000290000-e207494bd930ec9563afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00y0-0001930000-9e653ecbdbe6aa15431dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3119800000-e551394437df4457b13fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID44146702
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available