
 3-(4-Acetyl-2-ethyl-5-hydroxyphenoxy)benzonitrile

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7496   -0.9116   -1.2684 C   0  0  0  0  0
    3.2604   -0.2579    0.0059 C   0  0  0  0  0
    3.4825    1.2244   -0.1711 C   0  0  0  0  0
    2.4727    2.1736    0.0366 C   0  0  0  0  0
    2.6939    3.5312   -0.2186 C   0  0  0  0  0
    3.9547    3.9672   -0.6318 C   0  0  0  0  0
    4.9937    3.0489   -0.8129 C   0  0  0  0  0
    4.7401    1.6814   -0.5990 C   0  0  0  0  0
    6.3719    3.4129   -1.2539 C   0  0  0  0  0
    7.0374    2.5853   -1.8762 O   0  0  0  0  0
    6.9612    4.7414   -0.8596 C   0  0  0  0  0
    4.1382    5.2970   -0.8804 O   0  0  0  0  0
    1.2112    1.8068    0.4421 O   0  0  0  0  0
    1.0192    1.5637    1.7878 C   0  0  0  0  0
   -0.1532    0.8737    2.1084 C   0  0  0  0  0
   -0.4362    0.5400    3.4333 C   0  0  0  0  0
    0.4513    0.9027    4.4468 C   0  0  0  0  0
    1.6182    1.6083    4.1351 C   0  0  0  0  0
    1.8986    1.9454    2.8062 C   0  0  0  0  0
    2.5336    1.9801    5.1715 C   0  0  0  0  0
    3.2822    2.2849    6.0084 N   0  0  0  0  0
    2.5848   -1.9811   -1.1032 H   0  0  0  0  0
    3.4707   -0.8027   -2.0854 H   0  0  0  0  0
    1.8024   -0.4681   -1.5929 H   0  0  0  0  0
    4.2005   -0.7347    0.3104 H   0  0  0  0  0
    2.5613   -0.4530    0.8246 H   0  0  0  0  0
    1.8734    4.2299   -0.0823 H   0  0  0  0  0
    5.5401    0.9606   -0.7707 H   0  0  0  0  0
    6.4429    5.5722   -1.3388 H   0  0  0  0  0
    8.0025    4.7769   -1.1968 H   0  0  0  0  0
    6.9563    4.8444    0.2288 H   0  0  0  0  0
    3.2911    5.7677   -0.7958 H   0  0  0  0  0
   -0.8424    0.5806    1.3194 H   0  0  0  0  0
   -1.3439   -0.0082    3.6739 H   0  0  0  0  0
    0.2286    0.6311    5.4770 H   0  0  0  0  0
    2.8100    2.4945    2.5835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 36  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
3-(4-Acetyl-2-ethyl-5-hydroxyphenoxy)benzonitrile

>  <PubChem CID>
15747289

>  <Formula>
C17H15NO3

>  <Molecular Weight>
281.311000

>  <IUPAC Name>
3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)benzonitrile

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OC2=CC=CC(=C2)C#N

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OC2=CC=CC(=C2)C#N

>  <InChI Std. ID>
InChI=1S/C17H15NO3/c1-3-13-8-15(11(2)19)16(20)9-17(13)21-14-6-4-5-12(7-14)10-18/h4-9,20H,3H2,1-2H3

>  <InChI Key>
BWXPHQKMESYZLB-UHFFFAOYSA-N

