dodecyl 3-(2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxybenzoyl)acetamido)-4-chlorobenzoate (CHEM044789)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:34:30 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044789
Identification
Common Namedodecyl 3-(2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxybenzoyl)acetamido)-4-chlorobenzoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC41H51ClN3O8
Average Molecular Mass749.320 g/mol
Monoisotopic Mass748.336 g/mol
CAS Registry NumberNot Available
IUPAC Name1-benzyl-1-[1-({2-chloro-5-[(dodecyloxy)carbonyl]phenyl}-C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)-2-oxoethyl]-5-ethoxy-4-hydroxy-2-oxo-2,5-dihydro-1H-imidazol-1-ium
Traditional Name1-benzyl-1-[1-({2-chloro-5-[(dodecyloxy)carbonyl]phenyl}-C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)-2-oxoethyl]-5-ethoxy-4-hydroxy-2-oxo-5H-imidazol-1-ium
SMILESCCCCCCCCCCCCOC(=O)C1=CC(N=C(O)C(C(=O)C2=CC=C(OC)C=C2)[N+]2(CC3=CC=CC=C3)C(OCC)C(O)=NC2=O)=C(Cl)C=C1
InChI IdentifierInChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45(28-29-18-15-14-16-19-29)39(52-5-2)38(48)44-41(45)50/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H-,43,44,47,48,50)/p+1
InChI KeyNVLRSCZQQAVAPD-UHFFFAOYSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCyclohexylphenols
Direct ParentCyclohexylphenols
Alternative Parents
Substituents
  • Cyclohexylphenol
  • Phenol
  • Triazinone
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Urea
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility9.6e-05 g/LALOGPS
logP4.4ALOGPS
logP6.67ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)2.27ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area144.08 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity206.16 m³·mol⁻¹ChemAxon
Polarizability80.6 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0015-4206140900-7ee7af6400873eb2176cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1509104000-d839f30c16a062f93986Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9502000000-e1d55acb08825c0994cfSpectrum
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 ID57509066
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available