
 CHEMBL3260437

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.2020    2.3027   -2.0615 C   0  0  0  0  0
    5.1683    1.4213   -1.4773 C   0  0  0  0  0
    3.8707    1.6322   -1.0469 C   0  0  0  0  0
    3.4196    0.3617   -0.5802 C   0  0  0  0  0
    4.4560   -0.5367   -0.7617 C   0  0  0  0  0
    5.5250    0.1202   -1.3045 O   0  0  0  0  0
    4.5803   -1.9456   -0.5002 C   0  0  0  0  0
    5.5375   -2.6783   -0.6987 O   0  0  0  0  0
    3.4440   -2.4552    0.0286 O   0  0  0  0  0
    3.0940    2.9093   -1.1022 C   0  0  0  0  0
    3.9075    4.0209   -0.7215 O   0  0  0  0  0
    3.4589    5.2731   -1.0307 C   0  0  0  0  0
    2.2331    5.5951   -1.6059 C   0  0  0  0  0
    1.9097    6.9342   -1.8745 C   0  0  0  0  0
    2.7957    7.9841   -1.5749 C   0  0  0  0  0
    4.0255    7.6352   -0.9940 C   0  0  0  0  0
    4.3490    6.3009   -0.7225 C   0  0  0  0  0
    2.4445    9.3956   -1.8496 C   0  0  0  0  0
    2.7862   10.4222   -0.9512 C   0  0  0  0  0
    2.4584   11.7626   -1.2024 C   0  0  0  0  0
    1.7692   12.1096   -2.3607 C   0  0  0  0  0
    1.4157   11.1057   -3.2611 C   0  0  0  0  0
    1.7527    9.7694   -3.0132 C   0  0  0  0  0
    1.3838   13.3700   -2.7231 O   0  0  0  0  0
    1.7801   14.4336   -1.8662 C   0  0  0  0  0
    5.7469    3.1100   -2.6431 H   0  0  0  0  0
    6.8633    1.7421   -2.7293 H   0  0  0  0  0
    6.8101    2.7483   -1.2685 H   0  0  0  0  0
    2.4476    0.1198   -0.1703 H   0  0  0  0  0
    3.6716   -3.4000    0.1482 H   0  0  0  0  0
    2.2369    2.8527   -0.4200 H   0  0  0  0  0
    2.7327    3.0195   -2.1316 H   0  0  0  0  0
    1.4969    4.8391   -1.8566 H   0  0  0  0  0
    0.9365    7.1488   -2.3122 H   0  0  0  0  0
    4.7596    8.4010   -0.7526 H   0  0  0  0  0
    5.3091    6.0646   -0.2694 H   0  0  0  0  0
    3.3070   10.1882   -0.0247 H   0  0  0  0  0
    2.7530   12.5036   -0.4671 H   0  0  0  0  0
    0.8764   11.3638   -4.1694 H   0  0  0  0  0
    1.4746    9.0239   -3.7548 H   0  0  0  0  0
    1.4154   15.3685   -2.3025 H   0  0  0  0  0
    2.8711   14.5006   -1.7991 H   0  0  0  0  0
    1.3281   14.3312   -0.8741 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260437

>  <PubChem CID>
10427236

>  <Formula>
C20H18O5

>  <Molecular Weight>
338.359000

>  <IUPAC Name>
4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(O1)C(=O)O)COC2=CC=C(C=C2)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=C(C=C(O1)C(=O)O)COC2=CC=C(C=C2)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C20H18O5/c1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-11H,12H2,1-2H3,(H,21,22)

>  <InChI Key>
BRDLIFYQXFHZGL-UHFFFAOYSA-N

