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89067-34-5 | Benzoic acid, 4-[(4-cyanophenyl)methoxy]-, 4-(octyloxy)phenyl ester
CAS No: 89067-34-5 Catalog No: AG0040S0 MDL No:
Product Description
Catalog Number:
AG0040S0
Chemical Name:
Benzoic acid, 4-[(4-cyanophenyl)methoxy]-, 4-(octyloxy)phenyl ester
CAS Number:
89067-34-5
Molecular Formula:
C29H31NO4
Molecular Weight:
457.5607
IUPAC Name:
(4-octoxyphenyl) 4-[(4-cyanophenyl)methoxy]benzoate
InChI:
InChI=1S/C29H31NO4/c1-2-3-4-5-6-7-20-32-26-16-18-28(19-17-26)34-29(31)25-12-14-27(15-13-25)33-22-24-10-8-23(21-30)9-11-24/h8-19H,2-7,20,22H2,1H3
InChI Key:
BNTSGVRDFZEPEX-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)OCc1ccc(cc1)C#N
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.225g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
457.57g/mol
Monoisotopic Mass:
457.225g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
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