(Z)-(2-((2,5-dimethylphenoxy)methyl)phenyl)(isoxazol-5-yl)methanone O-methyl oxime

ID: ALA2288798

PubChem CID: 76334726

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\c1ccno1)c1ccccc1COc1cc(C)ccc1C

Standard InChI:  InChI=1S/C20H20N2O3/c1-14-8-9-15(2)19(12-14)24-13-16-6-4-5-7-17(16)20(22-23-3)18-10-11-21-25-18/h4-12H,13H2,1-3H3/b22-20-

Standard InChI Key:  IYPXYBLSVCIOFX-XDOYNYLZSA-N

Molfile:  

     RDKit          2D

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    3.1229  -17.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217  -18.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298  -19.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395  -18.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366  -17.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280  -17.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8296  -19.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428  -17.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520  -17.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582  -17.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659  -17.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715  -17.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689  -16.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547  -16.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519  -16.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669  -18.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597  -19.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751  -19.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1574  -19.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570  -19.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647  -19.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170  -18.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608  -19.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536  -20.2391    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  0
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 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 18 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288798

   (Z)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(1,2-oxazol-5-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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 4.27

#Rotatable Bonds: 6

Polar Surface Area: 56.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.24

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