3-[2-(2,5-dimethylphenoxymethyl)-alpha-methoxyiminobenzyl]isoxazole

ID: ALA2289387

PubChem CID: 76316588

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/c1ccon1)c1ccccc1COc1ccc(C)cc1C

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

Standard InChI Key:  LDNKLIYQNXAGKS-LSDHQDQOSA-N

Molfile:  

     RDKit          2D

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    6.4136   -6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4942   -5.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191   -4.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985   -6.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782   -6.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537   -6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   -5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -5.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 18 19  1  0
 20 21  1  0
 16 20  2  0
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  4 24  1  0
  6 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289387

   (E)-1-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(1,2-oxazol-3-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: 0.39

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.23

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