Uvinul 3030 (CHEM045820)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:43:17 UTC
Update Date2016-11-09 01:23:25 UTC
Accession NumberCHEM045820
Identification
Common NameUvinul 3030
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-{[2-cyano-2-(diphenylmethylidene)acetyl]oxy}-2,2-bis({[2-cyano-2-(diphenylmethylidene)acetyl]oxy}methyl)propyl 2-cyano-3,3-diphenylprop-2-enoic acidGenerator
Chemical FormulaC69H48N4O8
Average Molecular Mass1061.163 g/mol
Monoisotopic Mass1060.347 g/mol
CAS Registry Number178671-58-4
IUPAC Name3-{[2-cyano-2-(diphenylmethylidene)acetyl]oxy}-2,2-bis({[2-cyano-2-(diphenylmethylidene)acetyl]oxy}methyl)propyl 2-cyano-3,3-diphenylprop-2-enoate
Traditional Name3-{[2-cyano-2-(diphenylmethylidene)acetyl]oxy}-2,2-bis({[2-cyano-2-(diphenylmethylidene)acetyl]oxy}methyl)propyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESO=C(OCC(COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1)(COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2
InChI KeyCVSXFBFIOUYODT-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
  • Tetracarboxylic acid or derivatives
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Nitrile
  • Carbonitrile
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00067 g/LALOGPS
logP7.24ALOGPS
logP14.38ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area200.36 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity344.42 m³·mol⁻¹ChemAxon
Polarizability112.74 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-03di-9060000050-5716af9066a2a9e61b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0il0-1090000040-46f10ae0219e7e0d7590Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-0190000000-df33b5857f51c4f6827dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9030000000-1e89b006e9bc3d27983cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-3090000100-73ee58d39866c379e299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1190000000-7832266a4ceb0ab43882Spectrum
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 ID16134382
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available