ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

C24H21F5N2O5 — CID 169250850

About ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 169250850) has the molecular formula C24H21F5N2O5 and a molecular weight of 512.43 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 169250850
• Molecular Formula: C24H21F5N2O5
• Molecular Weight: 512.43 g/mol
• Exact Mass: 512.14
• IUPAC Name: ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2Oc2ccc(F)c(F)c2C)[nH]c(C)c(OC)c1=O
• InChI: InChI=1S/C24H21F5N2O5/c1-6-35-23(33)16-18(30-12(4)20(34-5)19(16)32)13-9-10(2)21(24(27,28)29)31-22(13)36-15-8-7-14(25)17(26)11(15)3/h7-9H,6H2,1-5H3,(H,30,32)
• InChIKey: CREDAWGHOOLSFG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 169250850) is ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2Oc2ccc(F)c(F)c2C)[nH]c(C)c(OC)c1=O.

What is the InChIKey of ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

The InChIKey is CREDAWGHOOLSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O5/c1-6-35-23(33)16-18(30-12(4)20(34-5)19(16)32)13-9-10(2)21(24(27,28)29)31-22(13)36-15-8-7-14(25)17(26)11(15)3/h7-9H,6H2,1-5H3,(H,30,32).

What are the key properties of ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?

ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 512.43 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 169250850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).