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[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,,3-oxazol-4-ylidene]met

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摘 要: [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate,Canonical SMILES: COC1=C(C=C(C=C1)Cl)C2=NC(=CC3=CC(=CC=C3)OC(=O)C4=CC=CC=C4F)C(=O)O2,Isomeric SMILES: COC1=C(C=C(C=C1)Cl)C2=N/C(=C\C3=CC(=CC=C3)OC(=O)C
[Synonyms]

[Structure]
 [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,,3-oxazol-4-ylidene]met

[ Properties Computed from Structure]
Molecular Weight451.831003 [g/mol]
Molecular FormulaC24H15ClFNO5
XLogP6
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass451.062279
MonoIsotopic Mass451.062279
Topological Polar Surface Area74.2
Heavy Atom Count32
Formal Charge0
Complexity772
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-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,
3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
Canonical SMILES: COC1=C(C=C(C=C1)Cl)C2=NC(=CC3=CC(=CC=C3)OC(=O)C4=CC=CC=C4F)C(=O)O2
Isomeric SMILES: COC1=C(C=C(C=C1)Cl)C2=N/C(=C\C3=CC(=CC=C3)OC(=O)C4=CC=CC=C4F)/C(=O)O2
InChI: InChI=1/C24H15ClFNO5/c1-30-21-10-9-15(25)13-18(21)22-27-20(24(29)32-22)
12-14-5-4-6-16(11-14)31-23(28)17-7-2-3-8-19(17)26/h2-13H,1H3/b20-12-

 
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