methyl (2E)-2-(methoxyimino)-2-[2-(2-methylphenoxymethyl)phenyl]acetate

• ChemBase ID: 172140
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1cccc(c1/C(=N\OC)/C(=O)OC)COc1c(cccc1)C
• Canonical SMILES: CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC
• InChI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
• InChIKey: ZOTBXTZVPHCKPN-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-(methoxyimino)-2-[2-(2-methylphenoxymethyl)phenyl]acetate
• IUPAC Traditional name: kresoxim-methyl
• Synonyms: (αE)-α-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acid methyl ester; BAS 490-02F; BAS 490F; Candit; Cygnus; Discus; Discus (fungicide); RIL-FA 200; Strob 1; Stroby; Stroby WG; Kresoxim-methyl

Database IDs

• CAS Number: 143390-89-0
• PubChem SID: 164228050
• PubChem CID: 6112114

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.3373775
• LogD (pH = 7.4): 4.3373785
• Log P: 4.3373785
• Molar Refractivity: 87.4458 cm^3
• Polarizability: 33.73074 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

DETAILS

Toronto Research Chemicals - K659000

An agricultural fungicide.

REFERENCES

• Gold, R.E. et al.: Pestic. Sci., 43, 250 (1995)
• Creemers, P. et al.: Meded. Fac. Landbouwwet. Univ. Gent, 61, 431 (1995)
• Gold, R.E. et al: Mod. Fungic. Antifungal Compd., 11, 79 (1995)