5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole

C15H18INO — CID 143052923

IUPAC5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole
SMILESCC(C)(C)c1cc(CCc2ccc(I)cc2)no1
InChIInChI=1S/C15H18INO/c1-15(2,3)14-10-13(17-18-14)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyDMEUIZAIYKYWRN-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.36
Rot. Bonds3

About 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole

5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole (PubChem CID 143052923) has the molecular formula C15H18INO and a molecular weight of 355.22 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole
PubChem CID143052923
Molecular FormulaC15H18INO
Molecular Weight355.22 g/mol
Exact Mass355.04
IUPAC Name5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole
SMILESCC(C)(C)c1cc(CCc2ccc(I)cc2)no1
InChIInChI=1S/C15H18INO/c1-15(2,3)14-10-13(17-18-14)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyDMEUIZAIYKYWRN-UHFFFAOYSA-N
XLogP4.36
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole?
The IUPAC name of 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole (CID 143052923) is 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole.
What is the SMILES notation for 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole?
The canonical SMILES for 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole is CC(C)(C)c1cc(CCc2ccc(I)cc2)no1.
What is the InChIKey of 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole?
The InChIKey is DMEUIZAIYKYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO/c1-15(2,3)14-10-13(17-18-14)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole?
5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole has a molecular weight of 355.22 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-(4-iodophenyl)ethyl]-1,2-oxazole is sourced from PubChem (CID 143052923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).