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(E/Z)-soxazol-3-yl(2-(o-tolyloxymethyl)phenyl)methanone O-methyl oxime ID: ALA2269455
PubChem CID: 122177233
Max Phase: Preclinical
Molecular Formula: C19H18N2O3
Molecular Weight: 322.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CON=C(c1ccon1)c1ccccc1COc1ccccc1C
Standard InChI: InChI=1S/C19H18N2O3/c1-14-7-3-6-10-18(14)23-13-15-8-4-5-9-16(15)19(21-22-2)17-11-12-24-20-17/h3-12H,13H2,1-2H3
Standard InChI Key: PIUAYUPRFFXKLO-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
24.9734 -9.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9722 -9.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6871 -10.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4035 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4006 -9.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6852 -8.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1136 -8.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8295 -9.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1104 -7.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8234 -7.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8202 -6.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9181 -9.9647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.7256 -10.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1355 -9.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5810 -8.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6828 -7.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9671 -7.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2539 -7.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5420 -7.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8292 -7.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8313 -8.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5520 -9.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2618 -8.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5410 -6.6843 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
5 7 1 0
7 8 1 0
7 9 2 3
9 10 1 0
10 11 1 0
8 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 8 1 0
6 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
19 24 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 322.36Molecular Weight (Monoisotopic): 322.1317AlogP: 3.96#Rotatable Bonds: 6Polar Surface Area: 56.85Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.44CX LogP: 4.65CX LogD: 4.65Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.51Np Likeness Score: -1.16
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 ]