(E)-2-Methoxyimino-N-methyl-2-(2-phenoxyphenyl)-acetamide

ID: ALA2286642

Cas Number: 133408-51-2

PubChem CID: 9576038

Product Number: Z355741, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H16N2O3

Molecular Weight: 284.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)/C(=N\OC)c1ccccc1Oc1ccccc1

Standard InChI:  InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15-

Standard InChI Key:  HIIRDDUVRXCDBN-SDXDJHTJSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2955   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944   -4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -4.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093   -3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982   -2.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4154   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247   -3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308   -3.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277   -4.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5401   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4123   -2.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -1.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1154   -1.0517    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 14 19  2  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286642

   (Z)-Metominostrobin

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: 284.32

Molecular Weight (Monoisotopic): 284.1161

AlogP: 2.58

#Rotatable Bonds: 5

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.46

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.53

References

1. MIKI N, MIZUTANI A, KUME R, MASUKO M.  (1997)  Control of Rice Blast Disease by Submerged Treatment with SSF-126,  22  (3): [10.1584/jpestics.22.226]

2. KATAOKA T, HAYASE Y, MASUKO M, NIIKAWA M, ICHINARI M, TAKENAKA H, TANIMOTO N, HAYASHI Y, TAKEDA R.  (1998)  Synthesis and Fungicidal Activities of Phenoxyphenyl Alkoxyiminoacetamide Derivatives,  23  (2): [10.1584/jpestics.23.95]

Source

Source(1):

• Scientific Literature