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165963-73-5 | Benzoic acid, 2-[(12,12-dimethyl-10-oxo-3,6,11-trioxa-9-azatridec-1-yl)oxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, methyl ester
CAS No: 165963-73-5 Catalog No: AG001WFP MDL No:
Product Description
Catalog Number:
AG001WFP
Chemical Name:
Benzoic acid, 2-[(12,12-dimethyl-10-oxo-3,6,11-trioxa-9-azatridec-1-yl)oxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, methyl ester
CAS Number:
165963-73-5
Molecular Formula:
C21H28F3N3O7
Molecular Weight:
491.4581
IUPAC Name:
methyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]-3-[3-(trifluoromethyl)diazirin-3-yl]benzoate
InChI:
InChI=1S/C21H28F3N3O7/c1-19(2,3)34-18(29)25-8-9-31-10-11-32-12-13-33-16-14(17(28)30-4)6-5-7-15(16)20(26-27-20)21(22,23)24/h5-7H,8-13H2,1-4H3,(H,25,29)
InChI Key:
PEBFESZXMUDZTL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1OCCOCCOCCNC(=O)OC(C)(C)C)C1(N=N1)C(F)(F)F
Properties
Complexity:
707
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.188g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
491.464g/mol
Monoisotopic Mass:
491.188g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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