3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole

C15H19NO3 — CID 142367380

IUPAC3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole
SMILESc1ccc(OCCCCOCCc2ccon2)cc1
InChIInChI=1S/C15H19NO3/c1-2-6-15(7-3-1)18-11-5-4-10-17-12-8-14-9-13-19-16-14/h1-3,6-7,9,13H,4-5,8,10-12H2
InChIKeyIKGTWXURINNNAU-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.09
Rot. Bonds9

About 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole

3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole (PubChem CID 142367380) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole
PubChem CID142367380
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole
SMILESc1ccc(OCCCCOCCc2ccon2)cc1
InChIInChI=1S/C15H19NO3/c1-2-6-15(7-3-1)18-11-5-4-10-17-12-8-14-9-13-19-16-14/h1-3,6-7,9,13H,4-5,8,10-12H2
InChIKeyIKGTWXURINNNAU-UHFFFAOYSA-N
XLogP3.09
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
The IUPAC name of 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole (CID 142367380) is 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole.
What is the SMILES notation for 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
The canonical SMILES for 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole is c1ccc(OCCCCOCCc2ccon2)cc1.
What is the InChIKey of 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
The InChIKey is IKGTWXURINNNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-6-15(7-3-1)18-11-5-4-10-17-12-8-14-9-13-19-16-14/h1-3,6-7,9,13H,4-5,8,10-12H2.
What are the key properties of 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole has a molecular weight of 261.32 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole is sourced from PubChem (CID 142367380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).