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ZINC02988845,,, :Molecular Weight455.82464 [g/mol]Molecular FormulaC

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摘 要:ZINC02988845,,, :Molecular Weight455.82464 [g/mol]Molecular FormulaC22H16ClN2O7-H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count6Tautomer Count3Exact Mass455.064604MonoIsotopic Mass455.064604Topological Polar Surface Area125Heavy Atom Count32Forma
[Synonyms]
ZINC02988845


Properties Computed from Structure:Molecular Weight455.82464 [g/mol]Molecular FormulaC22H16ClN2O7-H-Bond Donor1H-Bond Acceptor7Rotatable Bond Count6Tautomer Count3Exact Mass455.064604MonoIsotopic Mass455.064604Topological Polar Surface Area125Heavy Atom Count32Formal Charge-1Complexity801Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,
6-trioxo-1,3-diazinan-1-yl]benzoate
Canonical SMILES: COC1=C(C(=CC(=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])Cl)OCC=C
Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])Cl)OCC=
C
InChI: InChI=1/C22H17ClN2O7/c1-3-8-32-18-16(23)10-12(11-17(18)31-2)9-15-19(26)
24-22(30)25(20(15)27)14-6-4-13(5-7-14)21(28)29/h3-7,9-11H,1,8H2,2H3,(H,
28,29)(H,24,26,30)/p-1/b15-9+/fC22H16ClN2O7/h24H/q-1


Compound Info:CID: 2287222  Create Date: 2005-07-15Parent CID: 2287223
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 79 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29786151 - External ID: 1709972
   ZINC ( 1 )
SID: 2699370 - External ID: ZINC02988845

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2699370 - External ID: ZINC02988845

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2287222Molecular Weight455.82464 [g/mol]Molecular FormulaC22H16ClN2O7-H-Bond Donor1H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ZINC02988845,,,   :Molecular Weight455.82464 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight455.82464 [g/mol]
Molecular FormulaC22H16ClN2O7-
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count3
Exact Mass455.064604
MonoIsotopic Mass455.064604
Topological Polar Surface Area125
Heavy Atom Count32
Formal Charge-1
Complexity801
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: 4-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,
6-trioxo-1,3-diazinan-1-yl]benzoate
Canonical SMILES: COC1=C(C(=CC(=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])Cl)OCC=C
Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])Cl)OCC=
C
InChI: InChI=1/C22H17ClN2O7/c1-3-8-32-18-16(23)10-12(11-17(18)31-2)9-15-19(26)
24-22(30)25(20(15)27)14-6-4-13(5-7-14)21(28)29/h3-7,9-11H,1,8H2,2H3,(H,
28,29)(H,24,26,30)/p-1/b15-9+/fC22H16ClN2O7/h24H/q-1

 
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