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ZINC01931321,,, :Molecular Weight409.90526 [g/mol]Molecular FormulaC

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摘 要:ZINC01931321,,, :Molecular Weight409.90526 [g/mol]Molecular FormulaC24H24ClNO3XLogP6.2H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count9Tautomer Count2Exact Mass409.144471MonoIsotopic Mass409.144471Topological Polar Surface Area47.6Heavy Atom Count
[Synonyms]
ZINC01931321


Properties Computed from Structure:Molecular Weight409.90526 [g/mol]Molecular FormulaC24H24ClNO3XLogP6.2H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count9Tautomer Count2Exact Mass409.144471MonoIsotopic Mass409.144471Topological Polar Surface Area47.6Heavy Atom Count29Formal Charge0Complexity475Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-(3-chloro-2-methylphenyl)-4-[4-(phenoxy)butoxy]benzamide
Canonical SMILES: CC1=C(C=CC=C1Cl)NC(=O)C2=CC=C(C=C2)OCCCCOC3=CC=CC=C3
InChI: InChI=1/C24H24ClNO3/c1-18-22(25)10-7-11-23(18)26-24(27)19-12-14-21(15-
13-19)29-17-6-5-16-28-20-8-3-2-4-9-20/h2-4,7-15H,5-6,16-17H2,1H3,(H,26,
27)/f/h26H


Compound Info:CID: 1657724  Create Date: 2005-07-12

Similar Compounds: 952 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32522191 - External ID: 1322438
   ZINC ( 1 )
SID: 2045501 - External ID: ZINC01931321

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 5977227 - External ID: 6867353
   ZINC ( 1 )
SID: 2045501 - External ID: ZINC01931321

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1657724Molecular Weight409.90526 [g/mol]Molecular FormulaC24H24ClNO3XLogP6.2H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC01931321,,,   :Molecular Weight409.90526 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight409.90526 [g/mol]
Molecular FormulaC24H24ClNO3
XLogP6.2
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count9
Tautomer Count2
Exact Mass409.144471
MonoIsotopic Mass409.144471
Topological Polar Surface Area47.6
Heavy Atom Count29
Formal Charge0
Complexity475
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(3-chloro-2-methylphenyl)-4-[4-(phenoxy)butoxy]benzamide
Canonical SMILES: CC1=C(C=CC=C1Cl)NC(=O)C2=CC=C(C=C2)OCCCCOC3=CC=CC=C3
InChI: InChI=1/C24H24ClNO3/c1-18-22(25)10-7-11-23(18)26-24(27)19-12-14-21(15-
13-19)29-17-6-5-16-28-20-8-3-2-4-9-20/h2-4,7-15H,5-6,16-17H2,1H3,(H,26,
27)/f/h26H

 
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