(E)-2-((methoxyimino)(1-methyl-1H-imidazol-2-yl)methyl)benzaldehyde O-1-(2-(trifluoromethyl)phenyl)ethyl oxime

ID: ALA2286150

PubChem CID: 76312852

Max Phase: Preclinical

Molecular Formula: C22H21F3N4O2

Molecular Weight: 430.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\c1ccccc1/C=N/OC(C)c1ccccc1C(F)(F)F)c1nccn1C

Standard InChI:  InChI=1S/C22H21F3N4O2/c1-15(17-9-6-7-11-19(17)22(23,24)25)31-27-14-16-8-4-5-10-18(16)20(28-30-3)21-26-12-13-29(21)2/h4-15H,1-3H3/b27-14+,28-20+

Standard InChI Key:  FDEHKNNIPFGBIS-VSICBDRASA-N

Molfile:  

     RDKit          2D

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    7.3272   -6.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1814   -4.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7525   -4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -4.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -4.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -5.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -6.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -3.3377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -3.3370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -2.9208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2286150

   (E)-N-methoxy-1-(1-methylimidazol-2-yl)-1-[2-[(E)-1-[2-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]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: 430.43

Molecular Weight (Monoisotopic): 430.1617

AlogP: 4.95

#Rotatable Bonds: 7

Polar Surface Area: 61.00

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.18

References

1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T.  (2001)  Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives,  26  (2): [10.1584/jpestics.26.169]

Source

Source(1):

• Scientific Literature