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

C20H21IN2O5 — CID 46227045

IUPAC2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C20H21IN2O5/c21-17-5-1-15(2-6-17)19-22-23-20(28-19)16-3-7-18(8-4-16)27-14-13-26-12-11-25-10-9-24/h1-8,24H,9-14H2
InChIKeyQWTPOYHSCAASGS-UHFFFAOYSA-N
MW496.30 g/mol
LogP3.41
Rot. Bonds11

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

2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol (PubChem CID 46227045) has the molecular formula C20H21IN2O5 and a molecular weight of 496.30 g/mol. Its IUPAC name is 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol
PubChem CID46227045
Molecular FormulaC20H21IN2O5
Molecular Weight496.30 g/mol
Exact Mass496.05
IUPAC Name2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C20H21IN2O5/c21-17-5-1-15(2-6-17)19-22-23-20(28-19)16-3-7-18(8-4-16)27-14-13-26-12-11-25-10-9-24/h1-8,24H,9-14H2
InChIKeyQWTPOYHSCAASGS-UHFFFAOYSA-N
XLogP3.41
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol (CID 46227045) is 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol is OCCOCCOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1.
What is the InChIKey of 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol?
The InChIKey is QWTPOYHSCAASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O5/c21-17-5-1-15(2-6-17)19-22-23-20(28-19)16-3-7-18(8-4-16)27-14-13-26-12-11-25-10-9-24/h1-8,24H,9-14H2.
What are the key properties of 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol has a molecular weight of 496.30 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 46227045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).