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77866-43-4 | Benzoic acid, 4-chloro-, 4-(5-hexyl-2-pyrimidinyl)phenyl ester
CAS No: 77866-43-4 Catalog No: AG0056WU MDL No:
Product Description
Catalog Number:
AG0056WU
Chemical Name:
Benzoic acid, 4-chloro-, 4-(5-hexyl-2-pyrimidinyl)phenyl ester
CAS Number:
77866-43-4
Molecular Formula:
C23H23ClN2O2
Molecular Weight:
394.8939
IUPAC Name:
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-chlorobenzoate
InChI:
InChI=1S/C23H23ClN2O2/c1-2-3-4-5-6-17-15-25-22(26-16-17)18-9-13-21(14-10-18)28-23(27)19-7-11-20(24)12-8-19/h7-16H,2-6H2,1H3
InChI Key:
VEABBRPXTZRHPG-UHFFFAOYSA-N
SMILES:
CCCCCCc1cnc(nc1)c1ccc(cc1)OC(=O)c1ccc(cc1)Cl
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.145g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.899g/mol
Monoisotopic Mass:
394.145g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
52.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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