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116198-13-1 | Octanoic acid, 2-cyano-2-ethyl-, 4-(5-hexyl-2-pyrimidinyl)phenyl ester
CAS No: 116198-13-1 Catalog No: AG000BVS MDL No:
Product Description
Catalog Number:
AG000BVS
Chemical Name:
Octanoic acid, 2-cyano-2-ethyl-, 4-(5-hexyl-2-pyrimidinyl)phenyl ester
CAS Number:
116198-13-1
Molecular Formula:
C27H37N3O2
Molecular Weight:
435.6016
IUPAC Name:
[4-(5-hexylpyrimidin-2-yl)phenyl] 2-cyano-2-ethyloctanoate
InChI:
InChI=1S/C27H37N3O2/c1-4-7-9-11-13-22-19-29-25(30-20-22)23-14-16-24(17-15-23)32-26(31)27(6-3,21-28)18-12-10-8-5-2/h14-17,19-20H,4-13,18H2,1-3H3
InChI Key:
QRXXOUXADGJVAJ-UHFFFAOYSA-N
SMILES:
CCCCCCc1cnc(nc1)c1ccc(cc1)OC(=O)C(CCCCCC)(C#N)CC
Properties
Complexity:
571
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
435.289g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
435.612g/mol
Monoisotopic Mass:
435.289g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
75.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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