3-Methoxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one (CHEM026800)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:14:39 UTC
Update Date2016-11-09 01:18:20 UTC
Accession NumberCHEM026800
Identification
Common Name3-Methoxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one
ClassSmall Molecule
Description3-Methoxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one is found in fruits. 3-Methoxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one is a constituent of the roots of Mangifera indica (mango)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Methoxy-2-(4-methylbenzoyl)chromoneHMDB
Chemical FormulaC18H14O4
Average Molecular Mass294.301 g/mol
Monoisotopic Mass294.089 g/mol
CAS Registry Number173866-79-0
IUPAC Name3-methoxy-2-(4-methylbenzoyl)-4H-chromen-4-one
Traditional Name3-methoxy-2-(4-methylbenzoyl)chromen-4-one
SMILESCOC1=C(OC2=CC=CC=C2C1=O)C(=O)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C18H14O4/c1-11-7-9-12(10-8-11)15(19)18-17(21-2)16(20)13-5-3-4-6-14(13)22-18/h3-10H,1-2H3
InChI KeyJDTVHPZFOBNGBS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-methoxychromones. These are aromatic heteropolycyclic compounds containing a chromone ring system, which carries a methoxy group at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent3-methoxychromones
Alternative Parents
Substituents
  • 3-methoxychromone
  • Aryl-phenylketone
  • Benzoyl
  • Aryl ketone
  • Alkyl aryl ether
  • Pyranone
  • Toluene
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Ketone
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.0061 g/LALOGPS
logP3.51ALOGPS
logP3.43ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.17 m³·mol⁻¹ChemAxon
Polarizability31 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0920000000-5866f6dccfef03def489Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0290000000-82ab9bc5b1c73d17900bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0980000000-a2f64eea90f927c7d555Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-7900000000-cff6f1697c4a42ba3959Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-10c56254a26484e4225cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0490000000-aba633247fe1ac345152Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-abe0c41435bab828e7e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-ec83be19a08810630f95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0290000000-930da7c76144c4229b58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9740000000-47ddef1425a4ed2abc9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-8d37b9ff2e009001c85bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0290000000-b7ecf31cebe7d1062d4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9410000000-513240c12a26cf624765Spectrum
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 IDHMDB0031975
FooDB IDFDB008668
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776926
ChEBI ID174785
PubChem Compound ID131751233
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.