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

ID: ALA2289399

PubChem CID: 76313080

Max Phase: Preclinical

Molecular Formula: C21H23NO3

Molecular Weight: 337.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1cc(C)on1)c1ccccc1COc1cc(C)ccc1C

Standard InChI:  InChI=1S/C21H23NO3/c1-14-9-10-15(2)20(11-14)24-13-17-7-5-6-8-18(17)21(23-4)19-12-16(3)25-22-19/h5-12,21H,13H2,1-4H3

Standard InChI Key:  AMALHCVCSRTIPR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.0764   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911   -3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178   -0.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   -3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6407   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3529   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0681   -2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513   -1.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0649   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1535   -3.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9617   -3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3723   -2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8164   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1923   -2.5184    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
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 18 21  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289399

   3-[[2-[(2,5-Dimethylphenoxy)methyl]phenyl]-methoxymethyl]-5-methyl-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: 337.42

Molecular Weight (Monoisotopic): 337.1678

AlogP: 4.91

#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: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.09

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