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296278-89-2 | Benzoic acid, 4-[[6-[4-[(1E)-2-(4-pyridinyl)ethenyl]phenoxy]hexyl]oxy]-
CAS No: 296278-89-2 Catalog No: AG002YXP MDL No:
Product Description
Catalog Number:
AG002YXP
Chemical Name:
Benzoic acid, 4-[[6-[4-[(1E)-2-(4-pyridinyl)ethenyl]phenoxy]hexyl]oxy]-
CAS Number:
296278-89-2
Molecular Formula:
C26H27NO4
Molecular Weight:
417.4969
IUPAC Name:
4-[6-[4-(2-pyridin-4-ylethenyl)phenoxy]hexoxy]benzoic acid
InChI:
InChI=1S/C26H27NO4/c28-26(29)23-9-13-25(14-10-23)31-20-4-2-1-3-19-30-24-11-7-21(8-12-24)5-6-22-15-17-27-18-16-22/h5-18H,1-4,19-20H2,(H,28,29)
InChI Key:
WVQBZRVDHJAKAB-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)OCCCCCCOc1ccc(cc1)/C=C/c1ccncc1
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.194g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
417.505g/mol
Monoisotopic Mass:
417.194g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.7
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