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189070-42-6 | Octanoic acid, 2-[4'-(hexyloxy)[1,1'-biphenyl]-4-yl]-5-pyrimidinyl ester
CAS No: 189070-42-6 Catalog No: AG002HT8 MDL No:
Product Description
Catalog Number:
AG002HT8
Chemical Name:
Octanoic acid, 2-[4'-(hexyloxy)[1,1'-biphenyl]-4-yl]-5-pyrimidinyl ester
CAS Number:
189070-42-6
Molecular Formula:
C30H38N2O3
Molecular Weight:
474.6343
IUPAC Name:
[2-[4-(4-hexoxyphenyl)phenyl]pyrimidin-5-yl] octanoate
InChI:
InChI=1S/C30H38N2O3/c1-3-5-7-9-10-12-29(33)35-28-22-31-30(32-23-28)26-15-13-24(14-16-26)25-17-19-27(20-18-25)34-21-11-8-6-4-2/h13-20,22-23H,3-12,21H2,1-2H3
InChI Key:
MRSJASINWHUFLL-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)Oc1cnc(nc1)c1ccc(cc1)c1ccc(cc1)OCCCCCC
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
474.288g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
474.645g/mol
Monoisotopic Mass:
474.288g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
61.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.5
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