Mrv0541 11111413042D          

 33 35  0  0  0  0            999 V2000
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    0.8933   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2501   -5.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -5.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -5.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -5.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.2941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.3040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    0.7115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 16  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 27 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 26  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <ID>
CHEBI:48665

> <NAME>
ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate

> <STAR>
3

> <SYNONYM>
2-(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester

> <IUPAC_NAME>
ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate

> <FORMULA>
C27H27F3O3

> <MASS>
456.49670

> <MONOISOTOPIC_MASS>
456.19123

> <CHARGE>
0

> <SMILES>
CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F

> <INCHI>
InChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3

> <INCHIKEY>
FPNCIWGMSIVXLX-UHFFFAOYSA-N

$$$$