6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C26H27F3N4O3 — CID 68717315

About 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 68717315) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 68717315
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(/C=C/c2nc3ccc(C(C)(C)C)cc3[nH]2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N4O.C2HF3O2/c1-16-14-28(15-25-16)21-10-6-17(12-22(21)29-5)7-11-23-26-19-9-8-18(24(2,3)4)13-20(19)27-23;3-2(4,5)1(6)7/h6-15H,1-5H3,(H,26,27);(H,6,7)/b11-7+
• InChIKey: VWRSESDJNYIDTA-RVDQCCQOSA-N
• XLogP: 6.17
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 68717315) is 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is COc1cc(/C=C/c2nc3ccc(C(C)(C)C)cc3[nH]2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is VWRSESDJNYIDTA-RVDQCCQOSA-N. The full InChI is InChI=1S/C24H26N4O.C2HF3O2/c1-16-14-28(15-25-16)21-10-6-17(12-22(21)29-5)7-11-23-26-19-9-8-18(24(2,3)4)13-20(19)27-23;3-2(4,5)1(6)7/h6-15H,1-5H3,(H,26,27);(H,6,7)/b11-7+;.

What are the key properties of 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?

6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 500.52 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68717315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).