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

C38H39F2N3O5 — CID 160923208

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 160923208) has the molecular formula C38H39F2N3O5 and a molecular weight of 655.74 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 160923208
• Molecular Formula: C38H39F2N3O5
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.29
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1cc(OC)cc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)c1
• InChI: InChI=1S/C38H39F2N3O5/c1-45-33-22-30(23-34(24-33)46-2)38-42-36(28-9-13-31(39)14-10-28)37(29-11-15-32(40)16-12-29)43(38)25-26-5-7-27(8-6-26)35(44)4-3-18-47-20-21-48-19-17-41/h5-16,22-24H,3-4,17-21,25,41H2,1-2H3
• InChIKey: XXLKAFDODFSJJU-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	7.18
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-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 160923208) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

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

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1cc(OC)cc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)c1.

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

The InChIKey is XXLKAFDODFSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N3O5/c1-45-33-22-30(23-34(24-33)46-2)38-42-36(28-9-13-31(39)14-10-28)37(29-11-15-32(40)16-12-29)43(38)25-26-5-7-27(8-6-26)35(44)4-3-18-47-20-21-48-19-17-41/h5-16,22-24H,3-4,17-21,25,41H2,1-2H3.

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 655.74 g/mol, XLogP of 7.18, 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-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 160923208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).