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139674-42-3 | Heptanoic acid, 4-[2-(4-hexylphenyl)-5-thiazolyl]phenyl ester
CAS No: 139674-42-3 Catalog No: AG001BGP MDL No:
Product Description
Catalog Number:
AG001BGP
Chemical Name:
Heptanoic acid, 4-[2-(4-hexylphenyl)-5-thiazolyl]phenyl ester
CAS Number:
139674-42-3
Molecular Formula:
C28H35NO2S
Molecular Weight:
449.6480
IUPAC Name:
[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] heptanoate
InChI:
InChI=1S/C28H35NO2S/c1-3-5-7-9-11-22-13-15-24(16-14-22)28-29-21-26(32-28)23-17-19-25(20-18-23)31-27(30)12-10-8-6-4-2/h13-21H,3-12H2,1-2H3
InChI Key:
ADYIYEGLXADCME-UHFFFAOYSA-N
SMILES:
CCCCCCC(=O)Oc1ccc(cc1)c1cnc(s1)c1ccc(cc1)CCCCCC
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.239g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.653g/mol
Monoisotopic Mass:
449.239g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.4
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