Spiro(12H-benzo(a)xanthene-12,1'(3'H)-isobenzofuran)-3'-one, 9-(diethylamino)- (CHEM044176)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:50:44 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044176
Identification
Common NameSpiro(12H-benzo(a)xanthene-12,1'(3'H)-isobenzofuran)-3'-one, 9-(diethylamino)-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC28H23NO3
Average Molecular Mass421.496 g/mol
Monoisotopic Mass421.168 g/mol
CAS Registry Number52636-82-5
IUPAC Name8'-(diethylamino)-3H-10'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one
Traditional Name8'-(diethylamino)-10'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one
SMILESCCN(CC)C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=CC2=CC=CC=C12
InChI IdentifierInChI=1S/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3
InChI KeyHMNGPLGXLQFPFN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentBenzoxanthenes
Alternative Parents
Substituents
  • Benzoxanthene
  • Isoflavonoid
  • Naphthopyran
  • Diaryl ether
  • Benzofuranone
  • Naphthalene
  • Isobenzofuranone
  • Phthalide
  • Isocoumaran
  • Isobenzofuran
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Pyran
  • Benzenoid
  • Tertiary amine
  • Amino acid or derivatives
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen 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 Solubility0.00022 g/LALOGPS
logP6.44ALOGPS
logP6.3ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)4.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity127.63 m³·mol⁻¹ChemAxon
Polarizability46.9 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0201900000-3534bbcf5bb5775523f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fv-3738900000-08602693fd943ee588e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-3900000000-58d672cceb9510bc3958Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0001900000-c0efddcf3931115b3771Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0009400000-ec9231e50e3c98ae3f98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1119000000-aa5d2d010e8140c04c18Spectrum
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 ID117321
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available