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ZINC02677458,,, :Molecular Weight419.42994 [g/mol]Molecular FormulaC

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摘 要:ZINC02677458,,, :Molecular Weight419.42994 [g/mol]Molecular FormulaC23H21N3O5XLogP4.3H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count7Tautomer Count4Exact Mass419.148121MonoIsotopic Mass419.148121Topological Polar Surface Area115Heavy Atom Count31
[Synonyms]
ZINC02677458


Properties Computed from Structure:Molecular Weight419.42994 [g/mol]Molecular FormulaC23H21N3O5XLogP4.3H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count7Tautomer Count4Exact Mass419.148121MonoIsotopic Mass419.148121Topological Polar Surface Area115Heavy Atom Count31Formal Charge0Complexity669Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[(Z)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-propylaminoprop-1-en-2-
yl]benzamide
Canonical SMILES: CCCNC(=O)C(=CC1=CC=C(O1)C2=CC=CC=C2[N+](=O)[O-])NC(=O)C3=CC=CC=C3
Isomeric SMILES: CCCNC(=O)/C(=C/C1=CC=C(O1)C2=CC=CC=C2[N+](=O)[O-])/NC(=O)C3=CC=CC=C3
InChI: InChI=1/C23H21N3O5/c1-2-14-24-23(28)19(25-22(27)16-8-4-3-5-9-16)15-17-
12-13-21(31-17)18-10-6-7-11-20(18)26(29)30/h3-13,15H,2,14H2,1H3,(H,24,
28)(H,25,27)/b19-15-/f/h24-25H


Compound Info:CID: 2131804  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 290 Links


Substance Info:Substances: 5 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10130842 - External ID: 2131804

Substance Vendors: 4 Links
   Ambinter ( 1 )
SID: 49089251 - External ID: 7412660244
   ChemBridge ( 1 )
SID: 3508272 - External ID: 6743374
   ChemSpider ( 1 )
SID: 37092512 - External ID: 1597078
   ZINC ( 1 )
SID: 2535664 - External ID: ZINC02677458

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2535664 - External ID: ZINC02677458

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2131804Molecular Weight419.42994 [g/mol]Molecular FormulaC23H21N3O5XLogP4.3H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
ZINC02677458,,,   :Molecular Weight419.42994 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight419.42994 [g/mol]
Molecular FormulaC23H21N3O5
XLogP4.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass419.148121
MonoIsotopic Mass419.148121
Topological Polar Surface Area115
Heavy Atom Count31
Formal Charge0
Complexity669
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: N-[(Z)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-propylaminoprop-1-en-2-
yl]benzamide
Canonical SMILES: CCCNC(=O)C(=CC1=CC=C(O1)C2=CC=CC=C2[N+](=O)[O-])NC(=O)C3=CC=CC=C3
Isomeric SMILES: CCCNC(=O)/C(=C/C1=CC=C(O1)C2=CC=CC=C2[N+](=O)[O-])/NC(=O)C3=CC=CC=C3
InChI: InChI=1/C23H21N3O5/c1-2-14-24-23(28)19(25-22(27)16-8-4-3-5-9-16)15-17-
12-13-21(31-17)18-10-6-7-11-20(18)26(29)30/h3-13,15H,2,14H2,1H3,(H,24,
28)(H,25,27)/b19-15-/f/h24-25H

 
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