4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

C45H43F2N3O5 — CID 158034690

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 158034690) has the molecular formula C45H43F2N3O5 and a molecular weight of 743.85 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-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-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 158034690
• Molecular Formula: C45H43F2N3O5
• Molecular Weight: 743.85 g/mol
• Exact Mass: 743.32
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C4)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
• InChI: InChI=1S/C45H43F2N3O5/c1-52-34-15-17-37(40(46)26-34)43-44(38-18-16-35(53-2)27-41(38)47)50(45(49-43)33-14-13-32-24-31-6-3-4-7-36(31)39(32)25-33)28-29-9-11-30(12-10-29)42(51)8-5-20-54-22-23-55-21-19-48/h3-4,6-7,9-18,25-27H,5,8,19-24,28,48H2,1-2H3
• InChIKey: LKKBFOMJPRPMHY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.85
LogP ≤ 5	8.75
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-(9H-fluoren-3-yl)-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-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 158034690) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-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-(9H-fluoren-3-yl)-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-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C4)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-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The InChIKey is LKKBFOMJPRPMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F2N3O5/c1-52-34-15-17-37(40(46)26-34)43-44(38-18-16-35(53-2)27-41(38)47)50(45(49-43)33-14-13-32-24-31-6-3-4-7-36(31)39(32)25-33)28-29-9-11-30(12-10-29)42(51)8-5-20-54-22-23-55-21-19-48/h3-4,6-7,9-18,25-27H,5,8,19-24,28,48H2,1-2H3.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 743.85 g/mol, XLogP of 8.75, 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-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 158034690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).