3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole

C19H26INO2 — CID 5271169

IUPAC3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole
SMILESCCc1noc(CC)c1CCCCCCOc1cccc(I)c1
InChIInChI=1S/C19H26INO2/c1-3-18-17(19(4-2)23-21-18)12-7-5-6-8-13-22-16-11-9-10-15(20)14-16/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyXWGPLNZGQOZNJG-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.59
Rot. Bonds10

About 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole

3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole (PubChem CID 5271169) has the molecular formula C19H26INO2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole
PubChem CID5271169
Molecular FormulaC19H26INO2
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC Name3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole
SMILESCCc1noc(CC)c1CCCCCCOc1cccc(I)c1
InChIInChI=1S/C19H26INO2/c1-3-18-17(19(4-2)23-21-18)12-7-5-6-8-13-22-16-11-9-10-15(20)14-16/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyXWGPLNZGQOZNJG-UHFFFAOYSA-N
XLogP5.59
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole?
The IUPAC name of 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole (CID 5271169) is 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole.
What is the SMILES notation for 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole?
The canonical SMILES for 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole is CCc1noc(CC)c1CCCCCCOc1cccc(I)c1.
What is the InChIKey of 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole?
The InChIKey is XWGPLNZGQOZNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO2/c1-3-18-17(19(4-2)23-21-18)12-7-5-6-8-13-22-16-11-9-10-15(20)14-16/h9-11,14H,3-8,12-13H2,1-2H3.
What are the key properties of 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole?
3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole has a molecular weight of 427.33 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-[6-(3-iodophenoxy)hexyl]-1,2-oxazole is sourced from PubChem (CID 5271169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).