methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate

C38H32Cl2F3N3O5 — CID 58211785

About methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate

methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate (PubChem CID 58211785) has the molecular formula C38H32Cl2F3N3O5 and a molecular weight of 738.59 g/mol. Its IUPAC name is methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate
• PubChem CID: 58211785
• Molecular Formula: C38H32Cl2F3N3O5
• Molecular Weight: 738.59 g/mol
• Exact Mass: 737.17
• IUPAC Name: methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate
• SMILES: COC(=O)CCCOc1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3CC(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C38H32Cl2F3N3O5/c1-49-37(48)3-2-20-50-30-16-11-28(12-17-30)27-9-4-25(5-10-27)8-19-35-45-34(32-18-13-29(39)21-33(32)40)23-46(35)24-36(47)44-22-26-6-14-31(15-7-26)51-38(41,42)43/h4-19,21,23H,2-3,20,22,24H2,1H3,(H,44,47)/b19-8+
• InChIKey: WWPBGSMKCZEXNG-UFWORHAWSA-N
• XLogP: 9.24
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.59
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

The IUPAC name of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate (CID 58211785) is methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate.

What is the SMILES notation for methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

The canonical SMILES for methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3CC(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

The InChIKey is WWPBGSMKCZEXNG-UFWORHAWSA-N. The full InChI is InChI=1S/C38H32Cl2F3N3O5/c1-49-37(48)3-2-20-50-30-16-11-28(12-17-30)27-9-4-25(5-10-27)8-19-35-45-34(32-18-13-29(39)21-33(32)40)23-46(35)24-36(47)44-22-26-6-14-31(15-7-26)51-38(41,42)43/h4-19,21,23H,2-3,20,22,24H2,1H3,(H,44,47)/b19-8+.

What are the key properties of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate?

methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate has a molecular weight of 738.59 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate is sourced from PubChem (CID 58211785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).