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88133-80-6 | Benzoic acid, 4-[(4-cyanobenzoyl)oxy]-3-methoxy-, 4-heptylphenyl ester
CAS No: 88133-80-6 Catalog No: AG004FCG MDL No:
Product Description
Catalog Number:
AG004FCG
Chemical Name:
Benzoic acid, 4-[(4-cyanobenzoyl)oxy]-3-methoxy-, 4-heptylphenyl ester
CAS Number:
88133-80-6
Molecular Formula:
C29H29NO5
Molecular Weight:
471.5443
IUPAC Name:
(4-heptylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
InChI:
InChI=1S/C29H29NO5/c1-3-4-5-6-7-8-21-11-16-25(17-12-21)34-29(32)24-15-18-26(27(19-24)33-2)35-28(31)23-13-9-22(20-30)10-14-23/h9-19H,3-8H2,1-2H3
InChI Key:
DQXLDNYCNGUGKJ-UHFFFAOYSA-N
SMILES:
CCCCCCCc1ccc(cc1)OC(=O)c1ccc(c(c1)OC)OC(=O)c1ccc(cc1)C#N
Properties
Complexity:
699
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
471.205g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
471.553g/mol
Monoisotopic Mass:
471.205g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
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