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3-[(4Z)-3-methylidene-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl],methy

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摘 要: 3-[(4Z)-3-methylidene-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl],methylidene]-5-oxopyrazolidin-1-yl]benzoic acid,Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=C)NN(C3=O)C4=CC=CC(=C4)C(=,O)O,Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O
[Synonyms]

[Structure]
 3-[(4Z)-3-methylidene-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl],methy

[ Properties Computed from Structure]
Molecular Weight431.39758 [g/mol]
Molecular FormulaC23H17N3O6
XLogP4.3
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count4
Exact Mass431.111735
MonoIsotopic Mass431.111735
Topological Polar Surface Area126
Heavy Atom Count32
Formal Charge0
Complexity821
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: 3-[(4Z)-3-methylidene-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]
methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=C)NN(C3=O)C4=CC=CC(=C4)C(=
O)O
Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C2=CC=C(O2)\C=C/3\C(=C)NN(C3=O)C4=CC=CC(=C4)
C(=O)O
InChI: InChI=1/C23H17N3O6/c1-13-6-7-17(26(30)31)11-19(13)21-9-8-18(32-21)12-20-
14(2)24-25(22(20)27)16-5-3-4-15(10-16)23(28)29/h3-12,24H,2H2,1H3,(H,28,
29)/b20-12-/f/h28H

 
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