2-(4-Difluoromethoxyphenyl)-2-methylpropyl 3-phenoxybenzylether

ID: ALA2285854

Cas Number: 80843-70-5

PubChem CID: 3067125

Max Phase: Preclinical

Molecular Formula: C24H24F2O3

Molecular Weight: 398.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1

Standard InChI:  InChI=1S/C24H24F2O3/c1-24(2,19-11-13-21(14-12-19)29-23(25)26)17-27-16-18-7-6-10-22(15-18)28-20-8-4-3-5-9-20/h3-15,23H,16-17H2,1-2H3

Standard InChI Key:  WYPFXTQJTZVUJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.0555  -16.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702  -17.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867  -16.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837  -15.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684  -15.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407  -17.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266  -16.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966  -15.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7788  -14.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038  -14.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255  -15.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414  -15.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543  -15.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698  -15.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822  -15.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796  -14.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0491  -14.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980  -15.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007  -16.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4850  -17.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4873  -17.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037  -18.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9191  -17.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132  -17.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273  -15.8459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119  -17.0828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  8 28  1  0
  8 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285854

   3-Phenoxybenzyl 2-(4-difluoromethoxyphenyl)-2-methylpropyl ether

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.45

Molecular Weight (Monoisotopic): 398.1694

AlogP: 6.57

#Rotatable Bonds: 9

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.08

References

1. NISHIMURA K, OKIMOTO H, UENO T, SHIRAISHI S, KODAKA K, TOMODA K.  (1996)  Comparison of Acaricidal, Insecticidal, and Nerve Activities of Halfenprox (MTI-732) and Related Compounds,  21  (3): [10.1584/jpestics.21.311]

Source

Source(1):

• Scientific Literature