3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H37F2NO6 — CID 22234451

About 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234451) has the molecular formula C24H37F2NO6 and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234451
• Molecular Formula: C24H37F2NO6
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.26
• IUPAC Name: 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCOC(=O)N(CCCCC(C)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C24H37F2NO6/c1-4-6-16-33-23(30)27(14-8-7-13-24(3,25)26)15-17-32-20-11-9-19(10-12-20)18-21(22(28)29)31-5-2/h9-12,21H,4-8,13-18H2,1-3H3,(H,28,29)
• InChIKey: BAQSMAALVBVAKB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234451) is 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOC(=O)N(CCCCC(C)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is BAQSMAALVBVAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2NO6/c1-4-6-16-33-23(30)27(14-8-7-13-24(3,25)26)15-17-32-20-11-9-19(10-12-20)18-21(22(28)29)31-5-2/h9-12,21H,4-8,13-18H2,1-3H3,(H,28,29).

What are the key properties of 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 473.56 g/mol, XLogP of 5.16, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).