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129865-67-4 | Benzoic acid, 4-propyl-, 4-(5-hexyl-2-pyrimidinyl)phenyl ester
CAS No: 129865-67-4 Catalog No: AG000TR8 MDL No:
Product Description
Catalog Number:
AG000TR8
Chemical Name:
Benzoic acid, 4-propyl-, 4-(5-hexyl-2-pyrimidinyl)phenyl ester
CAS Number:
129865-67-4
Molecular Formula:
C26H30N2O2
Molecular Weight:
402.5286
IUPAC Name:
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-propylbenzoate
InChI:
InChI=1S/C26H30N2O2/c1-3-5-6-7-9-21-18-27-25(28-19-21)22-14-16-24(17-15-22)30-26(29)23-12-10-20(8-4-2)11-13-23/h10-19H,3-9H2,1-2H3
InChI Key:
IQHCHOLDUAZJAY-UHFFFAOYSA-N
SMILES:
CCCCCCc1cnc(nc1)c1ccc(cc1)OC(=O)c1ccc(cc1)CCC
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.231g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.538g/mol
Monoisotopic Mass:
402.231g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
52.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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