3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H38F3NO6 — CID 22229876

About 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229876) has the molecular formula C25H38F3NO6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229876
• Molecular Formula: C25H38F3NO6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.27
• IUPAC Name: 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)OC(C)CC)cc1)C(=O)O
• InChI: InChI=1S/C25H38F3NO6/c1-4-19(3)35-24(32)29(15-9-7-6-8-14-25(26,27)28)16-17-34-21-12-10-20(11-13-21)18-22(23(30)31)33-5-2/h10-13,19,22H,4-9,14-18H2,1-3H3,(H,30,31)
• InChIKey: GCLWDVYZDPCUBV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.85
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-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229876) is 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)OC(C)CC)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is GCLWDVYZDPCUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F3NO6/c1-4-19(3)35-24(32)29(15-9-7-6-8-14-25(26,27)28)16-17-34-21-12-10-20(11-13-21)18-22(23(30)31)33-5-2/h10-13,19,22H,4-9,14-18H2,1-3H3,(H,30,31).

What are the key properties of 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.85, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[butan-2-yloxycarbonyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).