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STK161303 methyl,2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxy-6-io

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摘 要:STK161303 methyl,2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate,Canonical SMILES: CCOC1=C(C(=CC(=C1)C=C2C(=O)C3=CC=CC=C3C2=O)I)OCC(=O)OC,InChI: InChI=1/C21H17IO6/c1-3-27-17-10-12(9-16(22)21(17)28-11-18(23)26-2)8-15-,19(24)13-6
[Synonyms]
STK161303
[Structure]
STK161303 methyl,2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxy-6-io

[ Properties Computed from Structure]
Molecular Weight492.26055 [g/mol]
Molecular FormulaC21H17IO6
XLogP4.1
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass492.006981
MonoIsotopic Mass492.006981
Topological Polar Surface Area78.9
Heavy Atom Count28
Formal Charge0
Complexity619
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: methyl
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
Canonical SMILES: CCOC1=C(C(=CC(=C1)C=C2C(=O)C3=CC=CC=C3C2=O)I)OCC(=O)OC
InChI: InChI=1/C21H17IO6/c1-3-27-17-10-12(9-16(22)21(17)28-11-18(23)26-2)8-15-
19(24)13-6-4-5-7-14(13)20(15)25/h4-10H,3,11H2,1-2H3

 
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