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89458-08-2 | Benzoic acid, 4-(4-heptylcyclohexyl)-, 3-chloro-4-cyanophenyl ester
CAS No: 89458-08-2 Catalog No: AG004433 MDL No:
Product Description
Catalog Number:
AG004433
Chemical Name:
Benzoic acid, 4-(4-heptylcyclohexyl)-, 3-chloro-4-cyanophenyl ester
CAS Number:
89458-08-2
Molecular Formula:
C27H32ClNO2
Molecular Weight:
438.0015
IUPAC Name:
(3-chloro-4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
InChI:
InChI=1S/C27H32ClNO2/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)27(30)31-25-17-16-24(19-29)26(28)18-25/h12-18,20-21H,2-11H2,1H3
InChI Key:
AWNBWDURJDDHGV-UHFFFAOYSA-N
SMILES:
CCCCCCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(c(c1)Cl)C#N
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
437.212g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
438.008g/mol
Monoisotopic Mass:
437.212g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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