(E)-(2-((2,4-dichlorophenoxy)methyl)phenyl)(1,3,4-oxadiazol-2-yl)methanone O-methyl oxime

ID: ALA2285711

PubChem CID: 76316586

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N3O3

Molecular Weight: 378.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/c1nnco1)c1ccccc1COc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C17H13Cl2N3O3/c1-23-22-16(17-21-20-10-25-17)13-5-3-2-4-11(13)9-24-15-7-6-12(18)8-14(15)19/h2-8,10H,9H2,1H3/b22-16+

Standard InChI Key:  QPSICYPRHFRFAA-CJLVFECKSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.6938  -22.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4015  -22.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035  -21.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6986  -21.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902  -21.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916  -22.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122  -21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8189  -21.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168  -22.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090  -22.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1065  -23.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137  -24.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248  -23.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238  -22.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2304  -22.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8943  -22.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2281  -21.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5193  -21.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170  -20.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8986  -23.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783  -24.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1539  -23.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6665  -22.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6992  -20.4348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2842  -22.8833    0.0000 Cl  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
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 16  2  0
  4 24  1  0
  6 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285711

   (E)-1-[2-[(2,4-dichlorophenoxy)methyl]phenyl]-N-methoxy-1-(1,3,4-oxadiazol-2-yl)methanimine

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: 378.21

Molecular Weight (Monoisotopic): 377.0334

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 69.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -1.39

References

1. KAI H, ICHIBA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of Heterocyclic Compounds Having -Methoxyimino-2-phenoxymethylbenzyl Group,  25  (1): [10.1584/jpestics.25.24]

Source

Source(1):

• Scientific Literature