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

C16H13IN2O3 — CID 46227040

IUPAC2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C16H13IN2O3/c17-13-5-1-11(2-6-13)15-18-19-16(22-15)12-3-7-14(8-4-12)21-10-9-20/h1-8,20H,9-10H2
InChIKeyUXIQRELVBTYIRD-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.38
Rot. Bonds5

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

2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol (PubChem CID 46227040) has the molecular formula C16H13IN2O3 and a molecular weight of 408.20 g/mol. Its IUPAC name is 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol
PubChem CID46227040
Molecular FormulaC16H13IN2O3
Molecular Weight408.20 g/mol
Exact Mass408.00
IUPAC Name2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C16H13IN2O3/c17-13-5-1-11(2-6-13)15-18-19-16(22-15)12-3-7-14(8-4-12)21-10-9-20/h1-8,20H,9-10H2
InChIKeyUXIQRELVBTYIRD-UHFFFAOYSA-N
XLogP3.38
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol (CID 46227040) is 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol is OCCOc1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1.
What is the InChIKey of 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol?
The InChIKey is UXIQRELVBTYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O3/c17-13-5-1-11(2-6-13)15-18-19-16(22-15)12-3-7-14(8-4-12)21-10-9-20/h1-8,20H,9-10H2.
What are the key properties of 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol?
2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol has a molecular weight of 408.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]ethanol is sourced from PubChem (CID 46227040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).