Mrv1572004251604422D          

 29 30  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  2  1  6  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 11 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM008266

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(OC(=O)C1=C(Cl)C=CC(OC2=CC=C(C=C2)C(F)(F)F)=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClF3O5/c1-3-26-17(24)11(2)27-18(25)15-10-14(8-9-16(15)20)28-13-6-4-12(5-7-13)19(21,22)23/h4-11H,3H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
XSPXBDRGNLATSI-LLVKDONJSA-N

> <FORMULA>
C19H16ClF3O5

> <MOLECULAR_WEIGHT>
416.78

> <EXACT_MASS>
416.0638358

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.177360116390204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2R)-2-{2-chloro-5-[4-(trifluoromethyl)phenoxy]benzoyloxy}propanoate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.508352682333333

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6965965421936278

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
95.1988

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2R)-2-{2-chloro-5-[4-(trifluoromethyl)phenoxy]benzoyloxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethoxyfen-ethyl

> <CAS>
131086-42-5

$$$$