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ZINC02946034,,, :Molecular Weight468.2856 [g/mol]Molecular FormulaC2

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摘 要:ZINC02946034,,, :Molecular Weight468.2856 [g/mol]Molecular FormulaC24H15Cl2NO5XLogP6.4H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count6Exact Mass467.032728MonoIsotopic Mass467.032728Topological Polar Surface Area74.2Heavy Atom Count32Formal Charge
[Synonyms]
ZINC02946034


Properties Computed from Structure:Molecular Weight468.2856 [g/mol]Molecular FormulaC24H15Cl2NO5XLogP6.4H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count6Exact Mass467.032728MonoIsotopic Mass467.032728Topological Polar Surface Area74.2Heavy Atom Count32Formal Charge0Complexity754Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-chloro-4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,
3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
Canonical SMILES: COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C=C3C(=O)OC(=N3)C4=CC=C(C=C4)Cl)Cl
Isomeric SMILES: COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)\C=C/3\C(=O)OC(=N3)C4=CC=C(C=C4)Cl)Cl
InChI: InChI=1/C24H15Cl2NO5/c1-30-18-9-5-16(6-10-18)23(28)31-21-11-2-14(12-19
(21)26)13-20-24(29)32-22(27-20)15-3-7-17(25)8-4-15/h2-13H,1H3/b20-13-


Compound Info:CID: 2266645  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 37 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 33033730 - External ID: 1694425
   ZINC ( 1 )
SID: 2676674 - External ID: ZINC02946034

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2676674 - External ID: ZINC02946034

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2266645Molecular Weight468.2856 [g/mol]Molecular FormulaC24H15Cl2NO5XLogP6.4H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02946034,,,   :Molecular Weight468.2856 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight468.2856 [g/mol]
Molecular FormulaC24H15Cl2NO5
XLogP6.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass467.032728
MonoIsotopic Mass467.032728
Topological Polar Surface Area74.2
Heavy Atom Count32
Formal Charge0
Complexity754
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: [2-chloro-4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,
3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
Canonical SMILES: COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C=C3C(=O)OC(=N3)C4=CC=C(C=C4)Cl)Cl
Isomeric SMILES: COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)\C=C/3\C(=O)OC(=N3)C4=CC=C(C=C4)Cl)Cl
InChI: InChI=1/C24H15Cl2NO5/c1-30-18-9-5-16(6-10-18)23(28)31-21-11-2-14(12-19
(21)26)13-20-24(29)32-22(27-20)15-3-7-17(25)8-4-15/h2-13H,1H3/b20-13-

 
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