3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C103H85F15N11O15+ — CID 161085169

About 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 161085169) has the molecular formula C103H85F15N11O15+ and a molecular weight of 2001.84 g/mol. Its IUPAC name is 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• PubChem CID: 161085169
• Molecular Formula: C103H85F15N11O15+
• Molecular Weight: 2001.84 g/mol
• Exact Mass: 2000.60
• IUPAC Name: 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• SMILES: C=C1CC(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CN1.CC(C)n1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.CC[N+]1=C(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CN=C1.CCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
• InChI: InChI=1S/C22H19F3N2O3.C21H17F3N2O3.C20H17F3N3O3.C20H17F3N2O3.C20H15F3N2O3/c1-14(2)27-11-3-4-17(27)13-28-21-19-12-16(7-10-20(19)30-26-21)15-5-8-18(9-6-15)29-22(23,24)25;1-2-26-11-3-4-16(26)13-27-20-18-12-15(7-10-19(18)29-25-20)14-5-8-17(9-6-14)28-21(22,23)24;1-2-26-12-24-10-15(26)11-27-19-17-9-14(5-8-18(17)29-25-19)13-3-6-16(7-4-13)28-20(21,22)23;1-12-8-13(10-24-12)11-26-19-17-9-15(4-7-18(17)28-25-19)14-2-5-16(6-3-14)27-20(21,22)23;1-25-10-2-3-15(25)12-26-19-17-11-14(6-9-18(17)28-24-19)13-4-7-16(8-5-13)27-20(21,22)23/h3-12,14H,13H2,1-2H3;3-12H,2,13H2,1H3;3-9,12H,2,10-11H2,1H3;2-7,9,13,24H,1,8,10-11H2;2-11H,12H2,1H3/q;;+1
• InChIKey: IEQMSERNHUAMBY-UHFFFAOYSA-N
• XLogP: 26.64
• TPSA: 264.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.84
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The IUPAC name of 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 161085169) is 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The canonical SMILES for 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is C=C1CC(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CN1.CC(C)n1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.CC[N+]1=C(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CN=C1.CCn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cn1cccc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.

What is the InChIKey of 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The InChIKey is IEQMSERNHUAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3.C21H17F3N2O3.C20H17F3N3O3.C20H17F3N2O3.C20H15F3N2O3/c1-14(2)27-11-3-4-17(27)13-28-21-19-12-16(7-10-20(19)30-26-21)15-5-8-18(9-6-15)29-22(23,24)25;1-2-26-11-3-4-16(26)13-27-20-18-12-15(7-10-19(18)29-25-20)14-5-8-17(9-6-14)28-21(22,23)24;1-2-26-12-24-10-15(26)11-27-19-17-9-14(5-8-18(17)29-25-19)13-3-6-16(7-4-13)28-20(21,22)23;1-12-8-13(10-24-12)11-26-19-17-9-15(4-7-18(17)28-25-19)14-2-5-16(6-3-14)27-20(21,22)23;1-25-10-2-3-15(25)12-26-19-17-11-14(6-9-18(17)28-24-19)13-4-7-16(8-5-13)27-20(21,22)23/h3-12,14H,13H2,1-2H3;3-12H,2,13H2,1H3;3-9,12H,2,10-11H2,1H3;2-7,9,13,24H,1,8,10-11H2;2-11H,12H2,1H3/q;;+1;;.

What are the key properties of 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 2001.84 g/mol, XLogP of 26.64, 28 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-ethyl-4H-imidazol-1-ium-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-ethylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-methylidenepyrrolidin-3-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-methylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-propan-2-ylpyrrol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 161085169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).