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89046-13-9 | Benzoic acid, 4-[(4-cyanophenyl)methoxy]-, 4-(hexyloxy)phenyl ester
CAS No: 89046-13-9 Catalog No: AG00421L MDL No:
Product Description
Catalog Number:
AG00421L
Chemical Name:
Benzoic acid, 4-[(4-cyanophenyl)methoxy]-, 4-(hexyloxy)phenyl ester
CAS Number:
89046-13-9
Molecular Formula:
C27H27NO4
Molecular Weight:
429.5076
IUPAC Name:
(4-hexoxyphenyl) 4-[(4-cyanophenyl)methoxy]benzoate
InChI:
InChI=1S/C27H27NO4/c1-2-3-4-5-18-30-24-14-16-26(17-15-24)32-27(29)23-10-12-25(13-11-23)31-20-22-8-6-21(19-28)7-9-22/h6-17H,2-5,18,20H2,1H3
InChI Key:
HSTVMBKPGNTVSR-UHFFFAOYSA-N
SMILES:
CCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)OCc1ccc(cc1)C#N
Properties
Complexity:
576
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.194g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
429.516g/mol
Monoisotopic Mass:
429.194g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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