5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid

C33H24Cl2F3N3O5S — CID 67049006

About 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid

5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 67049006) has the molecular formula C33H24Cl2F3N3O5S and a molecular weight of 702.54 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
• PubChem CID: 67049006
• Molecular Formula: C33H24Cl2F3N3O5S
• Molecular Weight: 702.54 g/mol
• Exact Mass: 701.08
• IUPAC Name: 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
• SMILES: CCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)c(C(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C33H24Cl2F3N3O5S/c1-2-41-19-30(26-14-10-23(34)17-28(26)35)39-31(41)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)46-25-13-15-29(27(18-25)32(42)43)40-47(44,45)33(36,37)38/h3-19,40H,2H2,1H3,(H,42,43)
• InChIKey: VMSPYOMUGZLZCR-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.54
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?

The IUPAC name of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid (CID 67049006) is 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid.

What is the SMILES notation for 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?

The canonical SMILES for 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)c(C(=O)O)c3)cc2)cc1.

What is the InChIKey of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?

The InChIKey is VMSPYOMUGZLZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F3N3O5S/c1-2-41-19-30(26-14-10-23(34)17-28(26)35)39-31(41)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)46-25-13-15-29(27(18-25)32(42)43)40-47(44,45)33(36,37)38/h3-19,40H,2H2,1H3,(H,42,43).

What are the key properties of 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?

5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid has a molecular weight of 702.54 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 67049006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).