4-((2-((2,5-dimethylphenoxy)methyl)phenyl)(methoxy)methyl)-3,5-dimethylisoxazole

ID: ALA2289401

PubChem CID: 76331171

Max Phase: Preclinical

Molecular Formula: C22H25NO3

Molecular Weight: 351.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1ccccc1COc1cc(C)ccc1C)c1c(C)noc1C

Standard InChI:  InChI=1S/C22H25NO3/c1-14-10-11-15(2)20(12-14)25-13-18-8-6-7-9-19(18)22(24-5)21-16(3)23-26-17(21)4/h6-12,22H,13H2,1-5H3

Standard InChI Key:  VGAKLMJWCHXKKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   29.5350   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6235   -3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4317   -3.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8422   -2.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2864   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4563   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0106   -3.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289401

   4-[[2-[(2,5-Dimethylphenoxy)methyl]phenyl]-methoxymethyl]-3,5-dimethyl-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: 351.45

Molecular Weight (Monoisotopic): 351.1834

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 44.49

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

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