methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

C34H26Cl2F3N3O4S — CID 58231190

About methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (PubChem CID 58231190) has the molecular formula C34H26Cl2F3N3O4S and a molecular weight of 700.57 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 58231190
• Molecular Formula: C34H26Cl2F3N3O4S
• Molecular Weight: 700.57 g/mol
• Exact Mass: 699.10
• IUPAC Name: methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C34H26Cl2F3N3O4S/c1-41(47(44,45)28-15-10-25(11-16-28)34(37,38)39)27-13-5-22(6-14-27)7-18-32-40-31(29-17-12-26(35)19-30(29)36)21-42(32)20-23-3-8-24(9-4-23)33(43)46-2/h3-19,21H,20H2,1-2H3/b18-7+
• InChIKey: VYBKCWRPHUPDMZ-CNHKJKLMSA-N
• XLogP: 8.71
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.57
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (CID 58231190) is methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.

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

The InChIKey is VYBKCWRPHUPDMZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C34H26Cl2F3N3O4S/c1-41(47(44,45)28-15-10-25(11-16-28)34(37,38)39)27-13-5-22(6-14-27)7-18-32-40-31(29-17-12-26(35)19-30(29)36)21-42(32)20-23-3-8-24(9-4-23)33(43)46-2/h3-19,21H,20H2,1-2H3/b18-7+.

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

methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 700.57 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 58231190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).