2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium

C25H24NO2+ — CID 164756783

IUPAC2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
SMILESCc1c(-c2oc3c4ccccc4oc3[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C25H24NO2/c1-15-16-10-6-7-11-17(16)20(25(2,3)4)14-19(15)23-26(5)24-22(28-23)18-12-8-9-13-21(18)27-24/h6-14H,1-5H3/q+1
InChIKeyRWJDIUCZOFBIDT-UHFFFAOYSA-N
MW370.47 g/mol
LogP6.43
Rot. Bonds1

About 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium (PubChem CID 164756783) has the molecular formula C25H24NO2+ and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
PubChem CID164756783
Molecular FormulaC25H24NO2+
Molecular Weight370.47 g/mol
Exact Mass370.18
IUPAC Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
SMILESCc1c(-c2oc3c4ccccc4oc3[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C25H24NO2/c1-15-16-10-6-7-11-17(16)20(25(2,3)4)14-19(15)23-26(5)24-22(28-23)18-12-8-9-13-21(18)27-24/h6-14H,1-5H3/q+1
InChIKeyRWJDIUCZOFBIDT-UHFFFAOYSA-N
XLogP6.43
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 56.43
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

3-methyl-2-(2-methylphenyl)-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756828
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171458845
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756869
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
2-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium-3-amine
CID 170056225
3-(3,5-ditert-butylphenyl)-4-methyldibenzofuran
CID 164845409
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium
CID 164757015
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
4-(4-tert-butylnaphthalen-2-yl)-1-methyl-[1]benzofuro[3,2-b]pyridin-1-ium
CID 170517260

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium?
The IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium (CID 164756783) is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium.
What is the SMILES notation for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium?
The canonical SMILES for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium is Cc1c(-c2oc3c4ccccc4oc3[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium?
The InChIKey is RWJDIUCZOFBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO2/c1-15-16-10-6-7-11-17(16)20(25(2,3)4)14-19(15)23-26(5)24-22(28-23)18-12-8-9-13-21(18)27-24/h6-14H,1-5H3/q+1.
What are the key properties of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium?
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium has a molecular weight of 370.47 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium is sourced from PubChem (CID 164756783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).