methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate

C13H18INO5 — CID 175371856

IUPACmethyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate
SMILESCCOC(COc1cccc(C(=O)OC)n1)OCCI
InChIInChI=1S/C13H18INO5/c1-3-18-12(19-8-7-14)9-20-11-6-4-5-10(15-11)13(16)17-2/h4-6,12H,3,7-9H2,1-2H3
InChIKeyVEBPMHRYRWGHDS-UHFFFAOYSA-N
MW395.19 g/mol
LogP2.06
Rot. Bonds9

About methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate

methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate (PubChem CID 175371856) has the molecular formula C13H18INO5 and a molecular weight of 395.19 g/mol. Its IUPAC name is methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate
PubChem CID175371856
Molecular FormulaC13H18INO5
Molecular Weight395.19 g/mol
Exact Mass395.02
IUPAC Namemethyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate
SMILESCCOC(COc1cccc(C(=O)OC)n1)OCCI
InChIInChI=1S/C13H18INO5/c1-3-18-12(19-8-7-14)9-20-11-6-4-5-10(15-11)13(16)17-2/h4-6,12H,3,7-9H2,1-2H3
InChIKeyVEBPMHRYRWGHDS-UHFFFAOYSA-N
XLogP2.06
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate (CID 175371856) is methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate is CCOC(COc1cccc(C(=O)OC)n1)OCCI.
What is the InChIKey of methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate?
The InChIKey is VEBPMHRYRWGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO5/c1-3-18-12(19-8-7-14)9-20-11-6-4-5-10(15-11)13(16)17-2/h4-6,12H,3,7-9H2,1-2H3.
What are the key properties of methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate?
methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate has a molecular weight of 395.19 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-ethoxy-2-(2-iodoethoxy)ethoxy]pyridine-2-carboxylate is sourced from PubChem (CID 175371856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).