(E/Z)-(4,5-dihydroisoxazol-3-yl)(2-((2,5-dimethylphenoxy)methyl)phenyl)methanone O-methyl oxime

ID: ALA2288796

PubChem CID: 122177269

Max Phase: Preclinical

Molecular Formula: C20H22N2O3

Molecular Weight: 338.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CON=C(C1=NOCC1)c1ccccc1COc1cc(C)ccc1C

Standard InChI:  InChI=1S/C20H22N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-25-21-18/h4-9,12H,10-11,13H2,1-3H3

Standard InChI Key:  FFGZDIZABIWTSP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   20.5692  -13.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5681  -14.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2828  -14.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9993  -14.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9964  -13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2810  -12.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2786  -12.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2826  -15.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7093  -12.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4253  -13.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1382  -12.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8527  -13.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5651  -12.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5624  -12.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8414  -11.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1319  -12.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8537  -14.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1397  -14.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5686  -14.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4248  -14.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7108  -14.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6517  -15.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4590  -15.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8705  -14.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3177  -14.1910    0.0000 C   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
  6  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 17 18  2  3
 17 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288796

   ---

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: 338.41

Molecular Weight (Monoisotopic): 338.1630

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 52.41

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.11

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.76

References

1. KAI H, ICHIBA T, MIKI N, TAKASE A, MASUKO M.  (1999)  Synthesis and Fungicidal Activities of [2-(2, 5-Dimethylphenoxymethyl)--methoxyiminobenzyl]-isoxazole Derivatives,  24  (2): [10.1584/jpestics.24.130]

Source

Source(1):

• Scientific Literature