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722547-42-4 | Methanone, cyclohexyl(2-methyl-3-benzofuranyl)-
CAS No: 722547-42-4 Catalog No: AG005J35 MDL No:
Product Description
Catalog Number:
AG005J35
Chemical Name:
Methanone, cyclohexyl(2-methyl-3-benzofuranyl)-
CAS Number:
722547-42-4
Molecular Formula:
C16H18O2
Molecular Weight:
242.3129
IUPAC Name:
cyclohexyl-(2-methyl-1-benzofuran-3-yl)methanone
InChI:
InChI=1S/C16H18O2/c1-11-15(13-9-5-6-10-14(13)18-11)16(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3
InChI Key:
YYCGWGOHBVCWRJ-UHFFFAOYSA-N
SMILES:
O=C(c1c(C)oc2c1cccc2)C1CCCCC1
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.131g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.318g/mol
Monoisotopic Mass:
242.131g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Charge and substituent effects on affinity and metabolism of benzbromarone-based CYP2C19 inhibitors. | Journal of medicinal chemistry 20041230 |
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