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

C40H39F6N3O5 — CID 157157575

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-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(4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 157157575) 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(4-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(4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 157157575
• 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(4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H39F6N3O5/c1-51-31-14-9-28(10-15-31)36-37(29-11-16-32(52-2)17-12-29)49(38(48-36)33-18-13-30(39(41,42)43)24-34(33)40(44,45)46)25-26-5-7-27(8-6-26)35(50)4-3-20-53-22-23-54-21-19-47/h5-18,24H,3-4,19-23,25,47H2,1-2H3
• InChIKey: ZXPPHTDKVKSQRG-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(4-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(4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 157157575) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-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(4-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(4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1.

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

The InChIKey is ZXPPHTDKVKSQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F6N3O5/c1-51-31-14-9-28(10-15-31)36-37(29-11-16-32(52-2)17-12-29)49(38(48-36)33-18-13-30(39(41,42)43)24-34(33)40(44,45)46)25-26-5-7-27(8-6-26)35(50)4-3-20-53-22-23-54-21-19-47/h5-18,24H,3-4,19-23,25,47H2,1-2H3.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-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(4-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(4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 157157575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).