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Oprea1_748491,,, :Molecular Weight471.54426 [g/mol]Molecular Formula

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摘 要:Oprea1_748491,,, :Molecular Weight471.54426 [g/mol]Molecular FormulaC29H29NO5XLogP6.6H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count8Tautomer Count2Exact Mass471.204573MonoIsotopic Mass471.204573Topological Polar Surface Area73.9Heavy Atom Count3
[Synonyms]
Oprea1_748491


Properties Computed from Structure:Molecular Weight471.54426 [g/mol]Molecular FormulaC29H29NO5XLogP6.6H-Bond Donor1H-Bond Acceptor5Rotatable Bond Count8Tautomer Count2Exact Mass471.204573MonoIsotopic Mass471.204573Topological Polar Surface Area73.9Heavy Atom Count35Formal Charge0Complexity764Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-N-(2-ethylphenyl)
acetamide
Canonical SMILES: CCC1=CC=CC=C1NC(=O)COC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=C(C=C4)C(C)(C)C
InChI: InChI=1/C29H29NO5/c1-5-19-8-6-7-9-24(19)30-27(31)18-33-22-14-15-23-25
(16-22)34-17-26(28(23)32)35-21-12-10-20(11-13-21)29(2,3)4/h6-17H,5,18H2,
1-4H3,(H,30,31)/f/h30H


Compound Info:CID: 1660431  Create Date: 2005-07-12

Similar Compounds: 1014 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 47327059 - External ID: Oprea1_748491

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 32524185 - External ID: 1324432

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 7787562 - External ID: 6869364

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1660431Molecular Weight471.54426 [g/mol]Molecular FormulaC29H29NO5XLogP6.6H-Bond Donor1H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
Oprea1_748491,,,   :Molecular Weight471.54426 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight471.54426 [g/mol]
Molecular FormulaC29H29NO5
XLogP6.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count2
Exact Mass471.204573
MonoIsotopic Mass471.204573
Topological Polar Surface Area73.9
Heavy Atom Count35
Formal Charge0
Complexity764
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: 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-N-(2-ethylphenyl)
acetamide
Canonical SMILES: CCC1=CC=CC=C1NC(=O)COC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=C(C=C4)C(C)(C)C
InChI: InChI=1/C29H29NO5/c1-5-19-8-6-7-9-24(19)30-27(31)18-33-22-14-15-23-25
(16-22)34-17-26(28(23)32)35-21-12-10-20(11-13-21)29(2,3)4/h6-17H,5,18H2,
1-4H3,(H,30,31)/f/h30H

 
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