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4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-fluorophenyl)-1,,

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摘 要: 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-fluorophenyl)-1,,3-oxazol-5-one,Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)C=C3C(=O)OC(=N3)C4=CC(=CC=C4)F)Cl,InChI: InChI=1/C17H9ClFNO4/c18-12-7-15-14(22-8-23-15)6-10(12)5-13-17(21)24-16,(20-13)9-2-1-3
[Synonyms]

[Structure]
 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-fluorophenyl)-1,,

[ Properties Computed from Structure]
Molecular Weight345.709063 [g/mol]
Molecular FormulaC17H9ClFNO4
XLogP4.3
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass345.020414
MonoIsotopic Mass345.020414
Topological Polar Surface Area57.1
Heavy Atom Count24
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-fluorophenyl)-1,
3-oxazol-5-one
Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)C=C3C(=O)OC(=N3)C4=CC(=CC=C4)F)Cl
InChI: InChI=1/C17H9ClFNO4/c18-12-7-15-14(22-8-23-15)6-10(12)5-13-17(21)24-16
(20-13)9-2-1-3-11(19)4-9/h1-7H,8H2

 
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