4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid

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

4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (PubChem CID 67049305) has the molecular formula C37H30Cl2F3N3O5 and a molecular weight of 724.56 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name	4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
PubChem CID	67049305
Molecular Formula	C37H30Cl2F3N3O5
Molecular Weight	724.56 g/mol
Exact Mass	723.15
IUPAC Name	4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
SMILES	O=C(O)CCCOc1ccc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3CC(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChI	InChI=1S/C37H30Cl2F3N3O5/c38-28-12-17-31(32(39)20-28)33-22-45(23-35(46)43-21-25-5-13-30(14-6-25)50-37(40,41)42)34(44-33)18-7-24-3-8-26(9-4-24)27-10-15-29(16-11-27)49-19-1-2-36(47)48/h3-18,20,22H,1-2,19,21,23H2,(H,43,46)(H,47,48)
InChIKey	VEJGKKPSRMXXNY-UHFFFAOYSA-N
XLogP	9.15
TPSA	102.68 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.56
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (CID 67049305) is 4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3CC(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)cc1.

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

The InChIKey is VEJGKKPSRMXXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Cl2F3N3O5/c38-28-12-17-31(32(39)20-28)33-22-45(23-35(46)43-21-25-5-13-30(14-6-25)50-37(40,41)42)34(44-33)18-7-24-3-8-26(9-4-24)27-10-15-29(16-11-27)49-19-1-2-36(47)48/h3-18,20,22H,1-2,19,21,23H2,(H,43,46)(H,47,48).

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

4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid has a molecular weight of 724.56 g/mol, XLogP of 9.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 67049305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).