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1421932-53-7 | 4,7,12-Trioxa-10-azatridecanoic acid, 13-bicyclo[6.1.0]non-4-yn-9-yl-11-oxo-, 2,3,4,5,6-pentafluorophenyl ester
CAS No: 1421932-53-7 Catalog No: AG001HX9 MDL No:
Product Description
Catalog Number:
AG001HX9
Chemical Name:
4,7,12-Trioxa-10-azatridecanoic acid, 13-bicyclo[6.1.0]non-4-yn-9-yl-11-oxo-, 2,3,4,5,6-pentafluorophenyl ester
CAS Number:
1421932-53-7
Molecular Formula:
C24H26F5NO6
Molecular Weight:
519.4584
IUPAC Name:
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoate
InChI:
InChI=1S/C24H26F5NO6/c25-18-19(26)21(28)23(22(29)20(18)27)36-17(31)7-9-33-11-12-34-10-8-30-24(32)35-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,30,32)
InChI Key:
OQSLFTLVSWOAIW-UHFFFAOYSA-N
SMILES:
O=C(OCC1C2C1CCC#CCC2)NCCOCCOCCC(=O)Oc1c(F)c(F)c(c(c1F)F)F
Properties
Complexity:
772
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.168g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
519.465g/mol
Monoisotopic Mass:
519.168g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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