STOCK4S59923,,, :Molecular Weight452.46669 [g/mol]Molecular Formula化学物质数据库

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摘要：STOCK4S-59923,,,:MolecularWeight452.46669[g/mol]MolecularFormulaC23H27F3N2O4XLogP4.6H-BondDonor1H-BondAcceptor7RotatableBondCount6TautomerCount10ExactMass452.192292MonoIsotopicMass452.192292TopologicalPolarSurfaceArea75.7HeavyAtomCo[Synonyms]
STOCK4S-59923


PropertiesComputedfromStructure:MolecularWeight452.46669[g/mol]MolecularFormulaC23H27F3N2O4XLogP4.6H-BondDonor1H-BondAcceptor7RotatableBondCount6TautomerCount10ExactMass452.192292MonoIsotopicMass452.192292TopologicalPolarSurfaceArea75.7HeavyAtomCount32FormalCharge0Complexity821IsotopeAtomCount0DefinedAtomStereoCenterCount0UndefinedAtomStereoCenterCount1DefinedBondStereoCenterCount0UndefinedBondStereoCenterCount0Covalently-BondedUnitCount1

DescriptorsComputedfromStructure:IUPACName:N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,
7-dihydroindol-3-yl]-2-methoxybenzamide
CanonicalSMILES:CCCCN1C2=C(C(=O)CC(C2)(C)C)C(C1=O)(C(F)(F)F)NC(=O)C3=CC=CC=C3OC
InChI:InChI=1/C23H27F3N2O4/c1-5-6-11-28-15-12-21(2,
3)13-16(29)18(15)22(20(28)31,23(24,
25)26)27-19(30)14-9-7-8-10-17(14)32-4/h7-10H,5-6,11-13H2,1-4H3,(H,27,
30)/f/h27H


CompoundInfo:CID:2966969CreateDate:2005-07-30
RelatedCompounds:
Same,Connectivity:2Links

SimilarCompounds:42Links


SubstanceInfo:Substances:5Links

Category:[forsamestructuresubstances]BiologicalProperties:1Link
DiscoveryGate(1)
SID:8956894-ExternalID:2966969

SubstanceVendors:3Links
Ambinter(1)
SID:28403153-ExternalID:STOCK4S-59923
ChemBridge(1)
SID:3660932-ExternalID:7929157
ChemSpider(1)
SID:41070352-ExternalID:2239516

TheoreticalProperties:1Link
ChemDB(1)
SID:6271686-ExternalID:4502963

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySaveCompoundID2966969MolecularWeight452.46669[g/mol]MolecularFormulaC23H27F3N2O4XLogP4.6H-BondDonor1H-BondAcceptor7Links
ChemicalStructureSearch

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[Structure]

[PropertiesComputedfromStructure]
MolecularWeight452.46669[g/mol]MolecularFormulaC23H27F3N2O4XLogP4.6H-BondDonor1H-BondAcceptor7RotatableBondCount6TautomerCount10ExactMass452.192292MonoIsotopicMass452.192292TopologicalPolarSurfaceArea75.7HeavyAtomCount32FormalCharge0Complexity821IsotopeAtomCount0DefinedAtomStereoCenterCount0UndefinedAtomStereoCenterCount1DefinedBondStereoCenterCount0UndefinedBondStereoCenterCount0Covalently-BondedUnitCount1[DescriptorsComputedfromStructure]
IUPACName:N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,
7-dihydroindol-3-yl]-2-methoxybenzamide
CanonicalSMILES:CCCCN1C2=C(C(=O)CC(C2)(C)C)C(C1=O)(C(F)(F)F)NC(=O)C3=CC=CC=C3OC
InChI:InChI=1/C23H27F3N2O4/c1-5-6-11-28-15-12-21(2,
3)13-16(29)18(15)22(20(28)31,23(24,
25)26)27-19(30)14-9-7-8-10-17(14)32-4/h7-10H,5-6,11-13H2,1-4H3,(H,27,
30)/f/h27H