4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

C40H39F6N3O5 — CID 153203602

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 153203602) has the molecular formula C40H39F6N3O5 and a molecular weight of 755.76 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 153203602
• Molecular Formula: C40H39F6N3O5
• Molecular Weight: 755.76 g/mol
• Exact Mass: 755.28
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1cccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1
• InChI: InChI=1S/C40H39F6N3O5/c1-51-31-8-3-6-28(22-31)36-37(29-7-4-9-32(23-29)52-2)49(38(48-36)33-16-15-30(39(41,42)43)24-34(33)40(44,45)46)25-26-11-13-27(14-12-26)35(50)10-5-18-53-20-21-54-19-17-47/h3-4,6-9,11-16,22-24H,5,10,17-21,25,47H2,1-2H3
• InChIKey: WKJQNZSWIQQVBZ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.76
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 153203602) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1cccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The InChIKey is WKJQNZSWIQQVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F6N3O5/c1-51-31-8-3-6-28(22-31)36-37(29-7-4-9-32(23-29)52-2)49(38(48-36)33-16-15-30(39(41,42)43)24-34(33)40(44,45)46)25-26-11-13-27(14-12-26)35(50)10-5-18-53-20-21-54-19-17-47/h3-4,6-9,11-16,22-24H,5,10,17-21,25,47H2,1-2H3.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 755.76 g/mol, XLogP of 8.94, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 153203602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).