methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate

C23H31NO9S — CID 154596901

IUPACmethyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
SMILESCOCCOCCOCCOc1ccc(-c2cc(COS(C)(=O)=O)nc(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C23H31NO9S/c1-17-13-20(32-12-11-31-10-9-30-8-7-28-2)5-6-21(17)18-14-19(16-33-34(4,26)27)24-22(15-18)23(25)29-3/h5-6,13-15H,7-12,16H2,1-4H3
InChIKeyCMFWCAVFKNLRBO-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.38
Rot. Bonds15

About methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate

methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate (PubChem CID 154596901) has the molecular formula C23H31NO9S and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
PubChem CID154596901
Molecular FormulaC23H31NO9S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC Namemethyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
SMILESCOCCOCCOCCOc1ccc(-c2cc(COS(C)(=O)=O)nc(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C23H31NO9S/c1-17-13-20(32-12-11-31-10-9-30-8-7-28-2)5-6-21(17)18-14-19(16-33-34(4,26)27)24-22(15-18)23(25)29-3/h5-6,13-15H,7-12,16H2,1-4H3
InChIKeyCMFWCAVFKNLRBO-UHFFFAOYSA-N
XLogP2.38
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate (CID 154596901) is methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate is COCCOCCOCCOc1ccc(-c2cc(COS(C)(=O)=O)nc(C(=O)OC)c2)c(C)c1.
What is the InChIKey of methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
The InChIKey is CMFWCAVFKNLRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO9S/c1-17-13-20(32-12-11-31-10-9-30-8-7-28-2)5-6-21(17)18-14-19(16-33-34(4,26)27)24-22(15-18)23(25)29-3/h5-6,13-15H,7-12,16H2,1-4H3.
What are the key properties of methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 2.38, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 154596901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).