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88133-77-1 | Benzoic acid, 4-[(4-cyanobenzoyl)oxy]-3-methoxy-, 4-butylphenyl ester
CAS No: 88133-77-1 Catalog No: AG004HSP MDL No:
Product Description
Catalog Number:
AG004HSP
Chemical Name:
Benzoic acid, 4-[(4-cyanobenzoyl)oxy]-3-methoxy-, 4-butylphenyl ester
CAS Number:
88133-77-1
Molecular Formula:
C26H23NO5
Molecular Weight:
429.4645
IUPAC Name:
(4-butylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
InChI:
InChI=1S/C26H23NO5/c1-3-4-5-18-8-13-22(14-9-18)31-26(29)21-12-15-23(24(16-21)30-2)32-25(28)20-10-6-19(17-27)7-11-20/h6-16H,3-5H2,1-2H3
InChI Key:
VNKBPSYFENOVEF-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)OC(=O)c1ccc(c(c1)OC)OC(=O)c1ccc(cc1)C#N
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.158g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
429.472g/mol
Monoisotopic Mass:
429.158g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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