Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl- (CHEM043247)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:45:41 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043247
Identification
Common NameBenzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-((4-(4-Hydroxydiphenylmethyl)-1-piperidinyl)-1-oxobutyl)-a,a-dimethylphenylacetateGenerator
Chemical FormulaC32H37NO4
Average Molecular Mass499.651 g/mol
Monoisotopic Mass499.272 g/mol
CAS Registry Number76811-98-8
IUPAC Name2-[4-(4-{4-[(4-hydroxyphenyl)(phenyl)methyl]piperidin-1-yl}butanoyl)phenyl]-2-methylpropanoic acid
Traditional Name2-[4-(4-{4-[(4-hydroxyphenyl)(phenyl)methyl]piperidin-1-yl}butanoyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(O)=O)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)C(C1=CC=CC=C1)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C32H37NO4/c1-32(2,31(36)37)27-14-10-23(11-15-27)29(35)9-6-20-33-21-18-26(19-22-33)30(24-7-4-3-5-8-24)25-12-16-28(34)17-13-25/h3-5,7-8,10-17,26,30,34H,6,9,18-22H2,1-2H3,(H,36,37)
InChI KeyXQCMRFZRWWQASZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Alkyl-phenylketone
  • Butyrophenone
  • Phenylbutylamine
  • Phenylketone
  • Phenylpropane
  • Benzoyl
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Gamma-aminoketone
  • Piperidine
  • Ketone
  • Amino acid
  • Amino acid or derivatives
  • Tertiary amine
  • Tertiary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen 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 Solubility0.00033 g/LALOGPS
logP5.53ALOGPS
logP3.79ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)8.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.84 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity147.74 m³·mol⁻¹ChemAxon
Polarizability58.3 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0100940000-cc67b30a7894d2cdbab7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7p-0921700000-c2327a57c145f73d7f64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-0921000000-60008d84d07c05d671f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-58d422c95949b2d37386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-1100900000-9df6a6fa9f09cd26aaaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0173-9770200000-eb754db31d3e7d7e6b0eSpectrum
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 ID15484808
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available