3-ethyl 5-methyl 4-(2-chlorophenyl)-1,4-dihydro-2-[2-(1,3-dihydro-1,3-dioxo-(2H)isoindol-2-yl)-ethoxymethyl]-6-methyl-3,5-pyridinedicarboxylate (CHEM044476)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:17:10 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044476
Identification
Common Name3-ethyl 5-methyl 4-(2-chlorophenyl)-1,4-dihydro-2-[2-(1,3-dihydro-1,3-dioxo-(2H)isoindol-2-yl)-ethoxymethyl]-6-methyl-3,5-pyridinedicarboxylate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acidGenerator
Chemical FormulaC28H27ClN2O7
Average Molecular Mass538.980 g/mol
Monoisotopic Mass538.151 g/mol
CAS Registry Number88150-62-3
IUPAC Name3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Traditional Name3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxoisoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN2C(=O)C3=CC=CC=C3C2=O)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
InChI IdentifierInChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3
InChI KeyAHHPZGUFLGCZCF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentPhthalimides
Alternative Parents
Substituents
  • Phthalimide
  • Dihydropyridinecarboxylic acid derivative
  • Isoindole
  • Chlorobenzene
  • Dihydropyridine
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Hydropyridine
  • Carboxylic acid imide, n-substituted
  • Carboxylic acid imide
  • Vinylogous amide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Secondary amine
  • Carboxylic acid derivative
  • Ether
  • Enamine
  • Azacycle
  • Dialkyl ether
  • Secondary aliphatic amine
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • 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 Solubility0.0027 g/LALOGPS
logP4.09ALOGPS
logP3.18ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)19.12ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.24 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity142.93 m³·mol⁻¹ChemAxon
Polarizability54.22 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, Positivesplash10-000i-0201590000-8d95b253c005133b5191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-0492420000-ac042b1e060127f8f813Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-1763900000-b9f36a76691c6e0e23ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0601490000-5b7409368daef675177fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mw-1932750000-9fb510e89aac7e780851Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-1983200000-cfd2e7758c8d3aa6f616Spectrum
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 ID9871958
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available