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101594-58-5 | 1-Butanone, 1-(4-methoxyphenyl)-4-phenyl-
CAS No: 101594-58-5 Catalog No: AG0004X8 MDL No:
Product Description
Catalog Number:
AG0004X8
Chemical Name:
1-Butanone, 1-(4-methoxyphenyl)-4-phenyl-
CAS Number:
101594-58-5
Molecular Formula:
C17H18O2
Molecular Weight:
254.3236
IUPAC Name:
1-(4-methoxyphenyl)-4-phenylbutan-1-one
InChI:
InChI=1S/C17H18O2/c1-19-16-12-10-15(11-13-16)17(18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3
InChI Key:
XBNJLAPERJEQAO-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)CCCc1ccccc1
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.131g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.329g/mol
Monoisotopic Mass:
254.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Ligand specificity of constitutive androstane receptor as probed by induced-fit docking and mutagenesis. | Journal of medicinal chemistry 20081127 |
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