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

ID: ALA2289402

PubChem CID: 76327499

Max Phase: Preclinical

Molecular Formula: C20H23NO3

Molecular Weight: 325.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(C1=NOCC1)c1ccccc1COc1cc(C)ccc1C

Standard InChI:  InChI=1S/C20H23NO3/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/h4-9,12,20H,10-11,13H2,1-3H3

Standard InChI Key:  HLMKARMMWXGVJG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   32.2677   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9826   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6990   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6961   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9808   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9824   -3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4091   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1212   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1196   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4021   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1143   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8320   -3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8304   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5441   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2594   -2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5425   -1.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2562   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3448   -3.3548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1529   -3.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5635   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0077   -2.1973    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
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  9 10  1  0
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 11 12  2  0
 12 13  1  0
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 17 19  1  0
 19 20  1  0
 21 22  1  0
 18 21  2  0
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 23 24  1  0
 24 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289402

   3-[[2-[(2,5-Dimethylphenoxy)methyl]phenyl]-methoxymethyl]-4,5-dihydro-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: 325.41

Molecular Weight (Monoisotopic): 325.1678

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 40.05

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.82

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.54

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