3-((2-((2,5-dimethylphenoxy)methyl)phenyl)(methoxy)methyl)isoxazole

ID: ALA2289398

PubChem CID: 76323947

Max Phase: Preclinical

Molecular Formula: C20H21NO3

Molecular Weight: 323.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1ccon1)c1ccccc1COc1cc(C)ccc1C

Standard InChI:  InChI=1S/C20H21NO3/c1-14-8-9-15(2)19(12-14)23-13-16-6-4-5-7-17(16)20(22-3)18-10-11-24-21-18/h4-12,20H,13H2,1-3H3

Standard InChI Key:  KMKXAMIXXAXQQL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.8641   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5786   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4283   -3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -3.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
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  6  1  1  0
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  3  8  1  0
  5  9  1  0
  9 10  1  0
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 17 19  1  0
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 21 22  1  0
 18 21  2  0
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 23 24  2  0
 24 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289398

   3-[[2-[(2,5-Dimethylphenoxy)methyl]phenyl]-methoxymethyl]-1,2-oxazole

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: 323.39

Molecular Weight (Monoisotopic): 323.1521

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 44.49

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.02

References

1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature