
 1-(4-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.7217   -2.9108   -0.0955 C   0  0  0  0  0
    2.5172   -1.8790    0.6473 C   0  0  0  0  0
    2.7723   -0.6315    0.0619 C   0  0  0  0  0
    3.5505    0.3347    0.7223 C   0  0  0  0  0
    4.0683    0.0410    1.9875 C   0  0  0  0  0
    3.8277   -1.2047    2.5743 C   0  0  0  0  0
    3.0622   -2.1613    1.9031 C   0  0  0  0  0
    4.7920    0.9687    2.6853 O   0  0  0  0  0
    3.7450    1.6370    0.0233 C   0  0  0  0  0
    2.8483    2.0512   -0.7160 O   0  0  0  0  0
    4.9931    2.4570    0.2405 C   0  0  0  0  0
    6.2922    1.7353   -0.0241 C   0  0  0  0  0
    6.3367    0.6026   -0.5007 O   0  0  0  0  0
    7.5784    2.4448    0.2631 C   0  0  0  0  0
    8.7823    1.7621    0.0275 C   0  0  0  0  0
   10.0118    2.3829    0.2675 C   0  0  0  0  0
   10.0431    3.6906    0.7445 C   0  0  0  0  0
    8.8558    4.3816    0.9806 C   0  0  0  0  0
    7.6236    3.7618    0.7396 C   0  0  0  0  0
   11.5527    4.4581    1.0417 Cl  0  0  0  0  0
    0.8857   -2.4445   -0.6282 H   0  0  0  0  0
    1.2972   -3.6520    0.5900 H   0  0  0  0  0
    2.3609   -3.4281   -0.8176 H   0  0  0  0  0
    2.3676   -0.4076   -0.9246 H   0  0  0  0  0
    4.2250   -1.4522    3.5544 H   0  0  0  0  0
    2.8903   -3.1293    2.3697 H   0  0  0  0  0
    5.0363    0.5890    3.5477 H   0  0  0  0  0
    4.9654    2.8772    1.2490 H   0  0  0  0  0
    4.9463    3.2950   -0.4677 H   0  0  0  0  0
    8.7699    0.7406   -0.3509 H   0  0  0  0  0
   10.9350    1.8415    0.0768 H   0  0  0  0  0
    8.8816    5.4045    1.3488 H   0  0  0  0  0
    6.7200    4.3348    0.9265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
1-(4-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

>  <PubChem CID>
2785126

>  <Formula>
C16H13ClO3

>  <Molecular Weight>
288.727000

>  <IUPAC Name>
1-(4-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C16H13ClO3/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(17)6-4-11/h2-8,18H,9H2,1H3

>  <InChI Key>
AALQRZYXRYPZSN-UHFFFAOYSA-N

