4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C32H21Cl2F3N2O2 — CID 58231260

About 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231260) has the molecular formula C32H21Cl2F3N2O2 and a molecular weight of 593.43 g/mol. Its IUPAC name is 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 58231260
• Molecular Formula: C32H21Cl2F3N2O2
• Molecular Weight: 593.43 g/mol
• Exact Mass: 592.09
• IUPAC Name: 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(Cn2cc(-c3c(Cl)cccc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C32H21Cl2F3N2O2/c33-26-5-2-6-27(34)30(26)28-19-39(18-21-9-14-23(15-10-21)31(40)41)29(38-28)16-11-20-7-12-22(13-8-20)24-3-1-4-25(17-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b16-11+
• InChIKey: XOSPKXYFSTZBLM-LFIBNONCSA-N
• XLogP: 9.46
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.43
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 58231260) is 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3c(Cl)cccc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is XOSPKXYFSTZBLM-LFIBNONCSA-N. The full InChI is InChI=1S/C32H21Cl2F3N2O2/c33-26-5-2-6-27(34)30(26)28-19-39(18-21-9-14-23(15-10-21)31(40)41)29(38-28)16-11-20-7-12-22(13-8-20)24-3-1-4-25(17-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b16-11+.

What are the key properties of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?

4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 593.43 g/mol, XLogP of 9.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).