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

C40H42F3N3O5 — CID 146784230

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 146784230) has the molecular formula C40H42F3N3O5 and a molecular weight of 701.79 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 146784230
• Molecular Formula: C40H42F3N3O5
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.31
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1cccc(-c2nc(-c3cc(C)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1
• InChI: InChI=1S/C40H42F3N3O5/c1-27-21-32(23-33(22-27)40(41,42)43)39-45-37(30-7-4-9-34(24-30)48-2)38(31-8-5-10-35(25-31)49-3)46(39)26-28-12-14-29(15-13-28)36(47)11-6-17-50-19-20-51-18-16-44/h4-5,7-10,12-15,21-25H,6,11,16-20,26,44H2,1-3H3
• InChIKey: RUGRRJQQPPYZPK-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	8.23
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-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (CID 146784230) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

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

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is COc1cccc(-c2nc(-c3cc(C)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1.

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

The InChIKey is RUGRRJQQPPYZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N3O5/c1-27-21-32(23-33(22-27)40(41,42)43)39-45-37(30-7-4-9-34(24-30)48-2)38(31-8-5-10-35(25-31)49-3)46(39)26-28-12-14-29(15-13-28)36(47)11-6-17-50-19-20-51-18-16-44/h4-5,7-10,12-15,21-25H,6,11,16-20,26,44H2,1-3H3.

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 701.79 g/mol, XLogP of 8.23, 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-[[4,5-bis(3-methoxyphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 146784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).