2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium

C14H18NO2+ — CID 20521327

IUPAC2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium
SMILESCOc1ccc(-c2cc[n+](C(C)(C)C)o2)cc1
InChIInChI=1S/C14H18NO2/c1-14(2,3)15-10-9-13(17-15)11-5-7-12(16-4)8-6-11/h5-10H,1-4H3/q+1
InChIKeyPBONFKZRVMQKKU-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.00
Rot. Bonds2

About 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium

2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium (PubChem CID 20521327) has the molecular formula C14H18NO2+ and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium.

Molecular Properties

Compound Name2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium
PubChem CID20521327
Molecular FormulaC14H18NO2+
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium
SMILESCOc1ccc(-c2cc[n+](C(C)(C)C)o2)cc1
InChIInChI=1S/C14H18NO2/c1-14(2,3)15-10-9-13(17-15)11-5-7-12(16-4)8-6-11/h5-10H,1-4H3/q+1
InChIKeyPBONFKZRVMQKKU-UHFFFAOYSA-N
XLogP3.00
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5-(4-methoxyphenyl)furan
CID 59671510
2-(4-methoxyphenyl)-5-methylfuran
CID 11171456
3-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazole
CID 165376767
5-(4-methoxyphenyl)-1,2-oxazol-3-one
CID 19596631
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]furan
CID 132514370
4,9,14-tris(4-methoxyphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102345821
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
CID 101257627
CID 101257627
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
3-ethyl-5-(4-methoxyphenyl)-1,2-oxazole
CID 59226263
1-(113C)methoxy-4-methylbenzene
CID 166176950
4-methoxy-6-(4-methoxyphenyl)pyran-2-one
CID 13237931

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium?
The IUPAC name of 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium (CID 20521327) is 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium.
What is the SMILES notation for 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium?
The canonical SMILES for 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium is COc1ccc(-c2cc[n+](C(C)(C)C)o2)cc1.
What is the InChIKey of 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium?
The InChIKey is PBONFKZRVMQKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO2/c1-14(2,3)15-10-9-13(17-15)11-5-7-12(16-4)8-6-11/h5-10H,1-4H3/q+1.
What are the key properties of 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium?
2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium has a molecular weight of 232.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-methoxyphenyl)-1,2-oxazol-2-ium is sourced from PubChem (CID 20521327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).