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116354-73-5 | Benzeneacetic acid, 4-[4-(2-benzoxazolylthio)butoxy]-, ethyl ester
CAS No: 116354-73-5 Catalog No: AG000CAM MDL No:
Product Description
Catalog Number:
AG000CAM
Chemical Name:
Benzeneacetic acid, 4-[4-(2-benzoxazolylthio)butoxy]-, ethyl ester
CAS Number:
116354-73-5
Molecular Formula:
C21H23NO4S
Molecular Weight:
385.4766
IUPAC Name:
ethyl 2-[4-[4-(1,3-benzoxazol-2-ylsulfanyl)butoxy]phenyl]acetate
InChI:
InChI=1S/C21H23NO4S/c1-2-24-20(23)15-16-9-11-17(12-10-16)25-13-5-6-14-27-21-22-18-7-3-4-8-19(18)26-21/h3-4,7-12H,2,5-6,13-15H2,1H3
InChI Key:
WTWFRLZEXLKQIZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)Cc1ccc(cc1)OCCCCSc1nc2c(o1)cccc2
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.135g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
385.478g/mol
Monoisotopic Mass:
385.135g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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