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126675-87-4 | 2,6-Naphthalenedicarboxylic acid, 2-[4'-(decyloxy)[1,1'-biphenyl]-4-yl] 6-[1-(trifluoromethyl)heptyl] ester
CAS No: 126675-87-4 Catalog No: AG000T2W MDL No:
Product Description
Catalog Number:
AG000T2W
Chemical Name:
2,6-Naphthalenedicarboxylic acid, 2-[4'-(decyloxy)[1,1'-biphenyl]-4-yl] 6-[1-(trifluoromethyl)heptyl] ester
CAS Number:
126675-87-4
Molecular Formula:
C42H49F3O5
Molecular Weight:
690.8307
IUPAC Name:
6-[8-[4-(4-decoxyphenyl)phenyl]-1,1,1-trifluorooctan-2-yl]oxycarbonylnaphthalene-2-carboxylate
InChI:
InChI=1S/C42H49F3O5/c1-2-3-4-5-6-7-10-13-28-49-38-26-24-33(25-27-38)32-18-16-31(17-19-32)14-11-8-9-12-15-39(42(43,44)45)50-41(48)37-23-21-34-29-36(40(46)47)22-20-35(34)30-37/h16-27,29-30,39H,2-15,28H2,1H3,(H,46,47)/p-1
InChI Key:
OINOUEYLFFBPMJ-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)OC(=O)c1ccc2c(c1)ccc(c2)C(=O)OC(C(F)(F)F)CCCCCC
Properties
Complexity:
950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
689.345g/mol
Formal Charge:
-1
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
689.836g/mol
Monoisotopic Mass:
689.345g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
14.8
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