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89046-14-0 | Benzoic acid, 4-[(4-cyanophenyl)methoxy]-, 4-(heptyloxy)phenyl ester
CAS No: 89046-14-0 Catalog No: AG00432B MDL No:
Product Description
Catalog Number:
AG00432B
Chemical Name:
Benzoic acid, 4-[(4-cyanophenyl)methoxy]-, 4-(heptyloxy)phenyl ester
CAS Number:
89046-14-0
Molecular Formula:
C28H29NO4
Molecular Weight:
443.5342
IUPAC Name:
(4-heptoxyphenyl) 4-[(4-cyanophenyl)methoxy]benzoate
InChI:
InChI=1S/C28H29NO4/c1-2-3-4-5-6-19-31-25-15-17-27(18-16-25)33-28(30)24-11-13-26(14-12-24)32-21-23-9-7-22(20-29)8-10-23/h7-18H,2-6,19,21H2,1H3
InChI Key:
HATAMMXVHWZLBN-UHFFFAOYSA-N
SMILES:
CCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)OCc1ccc(cc1)C#N
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.21g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
443.543g/mol
Monoisotopic Mass:
443.21g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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