5-chloro-2-methoxy-4-(13C,2H3)methyl-3-(2,3,4-trimethoxy-6-methylbenzoyl)pyridine

• ChemBase ID: 177216
• Molecular Formular: C18H20ClNO5
• Molecular Mass: 366.80075484
• Monoisotopic Mass: 366.10635526
• SMILES: c1c(c(c(c(n1)OC)C(=O)c1c(cc(c(c1OC)OC)OC)C)[13CH3])Cl
• Canonical SMILES: COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1[13CH3])Cl)C
• InChI: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3/i2+1
• InChIKey: NMVCBWZLCXANER-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-(^1^3C,^2H₃)methyl-3-(2,3,4-trimethoxy-6-methylbenzoyl)pyridine
• IUPAC Traditional name: 5-chloro-2-methoxy-4-(^1^3C,^2H₃)methyl-3-(2,3,4-trimethoxy-6-methylbenzoyl)pyridine
• Synonyms: (5-Chloro-2-methoxy-4-(methyl-13C,d3)-3-pyridinyl)(2,3,4-trimethoxy-6-methylphenyl)methanone; 3-(2,3,4-Trimethoxy-6-methylbenzoyl)-5-chloro-2-methoxy-4-(methyl-13C,d3)pyridine; IKF 309-13C,d3; Pyriofenone-13C,d3

Database IDs

• PubChem SID: 164233126
• PubChem CID: 71751899

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8095725
• LogD (pH = 7.4): 3.8095863
• Log P: 3.8095863
• Molar Refractivity: 95.5301 cm^3
• Polarizability: 36.70019 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P997372

Labelled Pyriofenone (P997370). Pyriofenone is a fungicidal imidazole derivative use for controlling plant diseases caused by fungal plant pathogens.

REFERENCES

• Arnoldi, A., et al.: Pestic. Sci.,13,670 (1982)
• Sugahara, M., et al.: Tetrahedron Lett., 39, 1377 (1982)