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ZINC00939334,ST5183447,UNM000000639801, [3-(3,5-dimethylphenoxy)-4-oxo

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摘 要:ZINC00939334,ST5183447,UNM000000639801, [3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methyl,carbonate,Canonical SMILES: CC1=CC(=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)OC(=O)OC)C(F)(F)F)C,InChI: InChI=1/C20H15F3O6/c1-10-6-11(2)8-13(7-10)2
[Synonyms]
ZINC00939334
ST5183447
UNM000000639801

[Structure]
ZINC00939334,ST5183447,UNM000000639801, [3-(3,5-dimethylphenoxy)-4-oxo

[ Properties Computed from Structure]
Molecular Weight408.32471 [g/mol]
Molecular FormulaC20H15F3O6
XLogP5.3
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count5
Exact Mass408.082073
MonoIsotopic Mass408.082073
Topological Polar Surface Area71.1
Heavy Atom Count29
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methyl
carbonate
Canonical SMILES: CC1=CC(=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)OC(=O)OC)C(F)(F)F)C
InChI: InChI=1/C20H15F3O6/c1-10-6-11(2)8-13(7-10)27-17-16(24)14-5-4-12(28-19
(25)26-3)9-15(14)29-18(17)20(21,22)23/h4-9H,1-3H3

 
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