(E/Z)-soxazol-3-yl(2-(p-tolyloxymethyl)phenyl)methanone O-methyl oxime

ID: ALA2269457

Chembl Id: CHEMBL2269457

PubChem CID: 122177235

Max Phase: Preclinical

Molecular Formula: C19H18N2O3

Molecular Weight: 322.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CON=C(c1ccon1)c1ccccc1COc1ccc(C)cc1

Standard InChI:  InChI=1S/C19H18N2O3/c1-14-7-9-16(10-8-14)23-13-15-5-3-4-6-17(15)19(21-22-2)18-11-12-24-20-18/h3-12H,13H2,1-2H3

Standard InChI Key:  SFNXHALIVAPRRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269457

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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: 322.36

Molecular Weight (Monoisotopic): 322.1317

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 56.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -1.19

References

1. KAI H, ICHIBA T, TOMIDA M, MASUKO M.  (1999)  Synthesis and Fungicidal Activities of 3-(-Alkoxyiminobenzyl)isoxazole Derivatives,  24  (2): [10.1584/jpestics.24.149]

Source

Source(1):

• Scientific Literature