methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

C33H23Cl2F3N2O3 — CID 67049558

About methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (PubChem CID 67049558) has the molecular formula C33H23Cl2F3N2O3 and a molecular weight of 623.46 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 67049558
• Molecular Formula: C33H23Cl2F3N2O3
• Molecular Weight: 623.46 g/mol
• Exact Mass: 622.10
• IUPAC Name: methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C33H23Cl2F3N2O3/c1-42-32(41)24-12-7-22(8-13-24)19-40-20-30(28-15-14-26(34)18-29(28)35)39-31(40)16-9-21-5-10-23(11-6-21)25-3-2-4-27(17-25)43-33(36,37)38/h2-18,20H,19H2,1H3
• InChIKey: FHEUIDNNXCXDBN-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.46
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (CID 67049558) is methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1.

What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is FHEUIDNNXCXDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F3N2O3/c1-42-32(41)24-12-7-22(8-13-24)19-40-20-30(28-15-14-26(34)18-29(28)35)39-31(40)16-9-21-5-10-23(11-6-21)25-3-2-4-27(17-25)43-33(36,37)38/h2-18,20H,19H2,1H3.

What are the key properties of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?

methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 623.46 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67049558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).