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

ID: ALA2285857

Cas Number: 111872-58-3

PubChem CID: 10140464

Max Phase: Preclinical

Molecular Formula: C24H23BrF2O3

Molecular Weight: 477.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

Standard InChI Key:  WIFXJBMOTMKRMM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   13.8757   -4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905   -4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3068   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3040   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5887   -2.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1609   -4.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4468   -4.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0169   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7328   -3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5990   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4239   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4457   -2.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1617   -3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8746   -2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5901   -3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3025   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2999   -2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5788   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8694   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0182   -3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0209   -4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3052   -4.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3076   -5.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394   -5.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7334   -4.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7321   -4.5253    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.2284   -3.3122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8534   -3.3956    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
  8 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285857

   halfenprox

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: 477.35

Molecular Weight (Monoisotopic): 476.0799

AlogP: 7.30

#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: 7.97

CX LogD: 7.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -0.76

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