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138520-70-4 | Benzoic acid, 4-(octyloxy)-, 4-(5-nonyl-2-pyrimidinyl)phenyl ester
CAS No: 138520-70-4 Catalog No: AG0019DR MDL No:
Product Description
Catalog Number:
AG0019DR
Chemical Name:
Benzoic acid, 4-(octyloxy)-, 4-(5-nonyl-2-pyrimidinyl)phenyl ester
CAS Number:
138520-70-4
Molecular Formula:
C34H46N2O3
Molecular Weight:
530.7406
IUPAC Name:
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-octoxybenzoate
InChI:
InChI=1S/C34H46N2O3/c1-3-5-7-9-11-12-14-16-28-26-35-33(36-27-28)29-17-23-32(24-18-29)39-34(37)30-19-21-31(22-20-30)38-25-15-13-10-8-6-4-2/h17-24,26-27H,3-16,25H2,1-2H3
InChI Key:
QITYOFGUPPBUTF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCc1cnc(nc1)c1ccc(cc1)OC(=O)c1ccc(cc1)OCCCCCCCC
Properties
Complexity:
606
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
530.351g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
530.753g/mol
Monoisotopic Mass:
530.351g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
61.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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