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T0517-2533,,, :Molecular Weight430.49564 [g/mol]Molecular FormulaC26

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摘 要:T0517-2533,,, :Molecular Weight430.49564 [g/mol]Molecular FormulaC26H26N2O4XLogP7H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count7Tautomer Count2Exact Mass430.189257MonoIsotopic Mass430.189257Topological Polar Surface Area81.5Heavy Atom Count32For
[Synonyms]
T0517-2533


Properties Computed from Structure:Molecular Weight430.49564 [g/mol]Molecular FormulaC26H26N2O4XLogP7H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count7Tautomer Count2Exact Mass430.189257MonoIsotopic Mass430.189257Topological Polar Surface Area81.5Heavy Atom Count32Formal Charge0Complexity633Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (E)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-(4-nitrophenyl)prop-2-
enamide
Canonical SMILES: CCC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES: CCC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)\C=C\C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C26H26N2O4/c1-4-26(2,
3)20-8-14-23(15-9-20)32-24-16-10-21(11-17-24)27-25(29)18-7-19-5-12-22
(13-6-19)28(30)31/h5-18H,4H2,1-3H3,(H,27,29)/b18-7+/f/h27H


Compound Info:CID: 2398809  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 59 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9338376 - External ID: 2398809

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25190150 - External ID: T0517-2533
   ChemSpider ( 1 )
SID: 30602054 - External ID: 1791509

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2398809Molecular Weight430.49564 [g/mol]Molecular FormulaC26H26N2O4XLogP7H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
T0517-2533,,,   :Molecular Weight430.49564 [g/mol]Molecular FormulaC26

[ Properties Computed from Structure]
Molecular Weight430.49564 [g/mol]
Molecular FormulaC26H26N2O4
XLogP7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass430.189257
MonoIsotopic Mass430.189257
Topological Polar Surface Area81.5
Heavy Atom Count32
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-(4-nitrophenyl)prop-2-
enamide
Canonical SMILES: CCC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES: CCC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)\C=C\C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C26H26N2O4/c1-4-26(2,
3)20-8-14-23(15-9-20)32-24-16-10-21(11-17-24)27-25(29)18-7-19-5-12-22
(13-6-19)28(30)31/h5-18H,4H2,1-3H3,(H,27,29)/b18-7+/f/h27H

 
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