3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H30F5NO7 — CID 22233894

About 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233894) has the molecular formula C26H30F5NO7 and a molecular weight of 563.52 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233894
• Molecular Formula: C26H30F5NO7
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.19
• IUPAC Name: 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCC(F)(F)F)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C26H30F5NO7/c1-2-37-23(24(33)34)14-18-4-8-21(9-5-18)38-13-11-32(10-3-12-36-17-26(29,30)31)25(35)39-16-19-6-7-20(27)15-22(19)28/h4-9,15,23H,2-3,10-14,16-17H2,1H3,(H,33,34)
• InChIKey: CCQUNEIAOVBPPR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233894) is 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCC(F)(F)F)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is CCQUNEIAOVBPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5NO7/c1-2-37-23(24(33)34)14-18-4-8-21(9-5-18)38-13-11-32(10-3-12-36-17-26(29,30)31)25(35)39-16-19-6-7-20(27)15-22(19)28/h4-9,15,23H,2-3,10-14,16-17H2,1H3,(H,33,34).

What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 563.52 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).