5-(methoxy(2-phenoxyphenyl)methyl)-3-methylisoxazole

ID: ALA2289404

PubChem CID: 76327500

Max Phase: Preclinical

Molecular Formula: C18H17NO3

Molecular Weight: 295.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1Oc1ccccc1

Standard InChI:  InChI=1S/C18H17NO3/c1-13-12-17(22-19-13)18(20-2)15-10-6-7-11-16(15)21-14-8-4-3-5-9-14/h3-12,18H,1-2H3

Standard InChI Key:  LHELFDAOHYKINZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.7123   -6.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948   -7.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -7.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071   -8.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248   -7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4232   -7.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370   -6.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522   -7.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1354   -5.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8491   -5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9377   -7.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   -8.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1565   -7.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6006   -6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9766   -7.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7142   -5.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054   -4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5763   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770   -5.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903   -5.8383    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
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14  8  2  0
 13 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289404

   5-[Methoxy-(2-phenoxyphenyl)methyl]-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: 295.34

Molecular Weight (Monoisotopic): 295.1208

AlogP: 4.51

#Rotatable Bonds: 5

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: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.72

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