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

ID: ALA2289400

PubChem CID: 76316590

Max Phase: Preclinical

Molecular Formula: C21H23NO3

Molecular Weight: 337.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1COc1cc(C)ccc1C

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

Standard InChI Key:  XDUCXRWDTLINGL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.1805   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8953   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6118   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6090   -1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8951   -3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3218   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0340   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0324   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3149   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3129   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0272   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7447   -3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7432   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4569   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1721   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4554   -1.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1690   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2575   -3.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0658   -3.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4763   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9205   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2964   -2.9559    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  1  0
 22 23  2  0
 23 24  1  0
 24 18  2  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289400

   5-[[2-[(2,5-Dimethylphenoxy)methyl]phenyl]-methoxymethyl]-3-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: 0.39

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.03

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