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88133-76-0 | Benzoic acid, 4-[(4-cyanobenzoyl)oxy]-3-methoxy-, 4-propylphenyl ester
CAS No: 88133-76-0 Catalog No: AG004FCI MDL No:
Product Description
Catalog Number:
AG004FCI
Chemical Name:
Benzoic acid, 4-[(4-cyanobenzoyl)oxy]-3-methoxy-, 4-propylphenyl ester
CAS Number:
88133-76-0
Molecular Formula:
C25H21NO5
Molecular Weight:
415.4379
IUPAC Name:
(4-propylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
InChI:
InChI=1S/C25H21NO5/c1-3-4-17-7-12-21(13-8-17)30-25(28)20-11-14-22(23(15-20)29-2)31-24(27)19-9-5-18(16-26)6-10-19/h5-15H,3-4H2,1-2H3
InChI Key:
PNHQZLSNDOOWMY-UHFFFAOYSA-N
SMILES:
CCCc1ccc(cc1)OC(=O)c1ccc(c(c1)OC)OC(=O)c1ccc(cc1)C#N
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.142g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
415.445g/mol
Monoisotopic Mass:
415.142g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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