methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

C24H27F3N2O10S — CID 20631681

IUPACmethyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILESCOCCOCOC(=O)c1cc(OSOOC(F)(F)F)ccc1-c1ccc(C(=O)NCC(C)C)nc1C(=O)OC
InChIInChI=1S/C24H27F3N2O10S/c1-14(2)12-28-21(30)19-8-7-17(20(29-19)23(32)34-4)16-6-5-15(37-40-39-38-24(25,26)27)11-18(16)22(31)36-13-35-10-9-33-3/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,28,30)
InChIKeyVEJUQKNKDLBXSG-UHFFFAOYSA-N
MW592.54 g/mol
LogP4.11
Rot. Bonds15

About methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (PubChem CID 20631681) has the molecular formula C24H27F3N2O10S and a molecular weight of 592.54 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
PubChem CID20631681
Molecular FormulaC24H27F3N2O10S
Molecular Weight592.54 g/mol
Exact Mass592.13
IUPAC Namemethyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILESCOCCOCOC(=O)c1cc(OSOOC(F)(F)F)ccc1-c1ccc(C(=O)NCC(C)C)nc1C(=O)OC
InChIInChI=1S/C24H27F3N2O10S/c1-14(2)12-28-21(30)19-8-7-17(20(29-19)23(32)34-4)16-6-5-15(37-40-39-38-24(25,26)27)11-18(16)22(31)36-13-35-10-9-33-3/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,28,30)
InChIKeyVEJUQKNKDLBXSG-UHFFFAOYSA-N
XLogP4.11
TPSA140.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (CID 20631681) is methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is COCCOCOC(=O)c1cc(OSOOC(F)(F)F)ccc1-c1ccc(C(=O)NCC(C)C)nc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is VEJUQKNKDLBXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O10S/c1-14(2)12-28-21(30)19-8-7-17(20(29-19)23(32)34-4)16-6-5-15(37-40-39-38-24(25,26)27)11-18(16)22(31)36-13-35-10-9-33-3/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,28,30).
What are the key properties of methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 592.54 g/mol, XLogP of 4.11, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylperoxysulfanyloxy)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 20631681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).