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

C41H45F2N3O8 — CID 158034691

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 158034691) has the molecular formula C41H45F2N3O8 and a molecular weight of 745.82 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 158034691
• Molecular Formula: C41H45F2N3O8
• Molecular Weight: 745.82 g/mol
• Exact Mass: 745.32
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
• InChI: InChI=1S/C41H45F2N3O8/c1-48-29-12-14-31(33(42)23-29)38-39(32-15-13-30(49-2)24-34(32)43)46(41(45-38)28-21-36(50-3)40(52-5)37(22-28)51-4)25-26-8-10-27(11-9-26)35(47)7-6-17-53-19-20-54-18-16-44/h8-15,21-24H,6-7,16-20,25,44H2,1-5H3
• InChIKey: MFKYDHZRZZKYTR-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 125.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.82
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 158034691) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

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

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1.

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

The InChIKey is MFKYDHZRZZKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F2N3O8/c1-48-29-12-14-31(33(42)23-29)38-39(32-15-13-30(49-2)24-34(32)43)46(41(45-38)28-21-36(50-3)40(52-5)37(22-28)51-4)25-26-8-10-27(11-9-26)35(47)7-6-17-53-19-20-54-18-16-44/h8-15,21-24H,6-7,16-20,25,44H2,1-5H3.

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 745.82 g/mol, XLogP of 7.21, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(2-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 158034691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).