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685093-30-5 | Benzonitrile, 4-[3-(4-butoxyphenyl)-5-isoxazolyl]-
CAS No: 685093-30-5 Catalog No: AG006J8R MDL No:
Product Description
Catalog Number:
AG006J8R
Chemical Name:
Benzonitrile, 4-[3-(4-butoxyphenyl)-5-isoxazolyl]-
CAS Number:
685093-30-5
Molecular Formula:
C20H18N2O2
Molecular Weight:
318.3691
IUPAC Name:
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
InChI:
InChI=1S/C20H18N2O2/c1-2-3-12-23-18-10-8-16(9-11-18)19-13-20(24-22-19)17-6-4-15(14-21)5-7-17/h4-11,13H,2-3,12H2,1H3
InChI Key:
UBBILEMPRIDVIT-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)c1noc(c1)c1ccc(cc1)C#N
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.137g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.376g/mol
Monoisotopic Mass:
318.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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