2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol

C18H17IN2O4 — CID 46227041

IUPAC2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol
SMILESOCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C18H17IN2O4/c19-15-5-1-13(2-6-15)17-20-21-18(25-17)14-3-7-16(8-4-14)24-12-11-23-10-9-22/h1-8,22H,9-12H2
InChIKeyDERVKQJJZOBNPM-UHFFFAOYSA-N
MW452.25 g/mol
LogP3.40
Rot. Bonds8

About 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol

2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol (PubChem CID 46227041) has the molecular formula C18H17IN2O4 and a molecular weight of 452.25 g/mol. Its IUPAC name is 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol
PubChem CID46227041
Molecular FormulaC18H17IN2O4
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol
SMILESOCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C18H17IN2O4/c19-15-5-1-13(2-6-15)17-20-21-18(25-17)14-3-7-16(8-4-14)24-12-11-23-10-9-22/h1-8,22H,9-12H2
InChIKeyDERVKQJJZOBNPM-UHFFFAOYSA-N
XLogP3.40
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol (CID 46227041) is 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol is OCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1.
What is the InChIKey of 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol?
The InChIKey is DERVKQJJZOBNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O4/c19-15-5-1-13(2-6-15)17-20-21-18(25-17)14-3-7-16(8-4-14)24-12-11-23-10-9-22/h1-8,22H,9-12H2.
What are the key properties of 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol?
2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol has a molecular weight of 452.25 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethanol is sourced from PubChem (CID 46227041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).