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

C40H43F2N3O7 — CID 158034689

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 158034689) has the molecular formula C40H43F2N3O7 and a molecular weight of 715.79 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)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(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 158034689
• Molecular Formula: C40H43F2N3O7
• Molecular Weight: 715.79 g/mol
• Exact Mass: 715.31
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1cc(OC)cc(-c2nc(-c3ccc(OC)cc3F)c(-c3ccc(OC)cc3F)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)c1
• InChI: InChI=1S/C40H43F2N3O7/c1-47-29-11-13-33(35(41)23-29)38-39(34-14-12-30(48-2)24-36(34)42)45(40(44-38)28-20-31(49-3)22-32(21-28)50-4)25-26-7-9-27(10-8-26)37(46)6-5-16-51-18-19-52-17-15-43/h7-14,20-24H,5-6,15-19,25,43H2,1-4H3
• InChIKey: ULAKQOFRPGHNNN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.79
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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(2-fluoro-4-methoxyphenyl)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(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 158034689) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)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(2-fluoro-4-methoxyphenyl)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(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1cc(OC)cc(-c2nc(-c3ccc(OC)cc3F)c(-c3ccc(OC)cc3F)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(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The InChIKey is ULAKQOFRPGHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N3O7/c1-47-29-11-13-33(35(41)23-29)38-39(34-14-12-30(48-2)24-36(34)42)45(40(44-38)28-20-31(49-3)22-32(21-28)50-4)25-26-7-9-27(10-8-26)37(46)6-5-16-51-18-19-52-17-15-43/h7-14,20-24H,5-6,15-19,25,43H2,1-4H3.

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 715.79 g/mol, XLogP of 7.20, 19 rotatable bonds, 1 hydrogen bond donors, and 10 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(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 158034689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).