3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H26F11NO7 — CID 22230303

About 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230303) has the molecular formula C27H26F11NO7 and a molecular weight of 685.48 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230303
• Molecular Formula: C27H26F11NO7
• Molecular Weight: 685.48 g/mol
• Exact Mass: 685.15
• IUPAC Name: 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C27H26F11NO7/c1-2-43-21(22(40)41)13-16-3-7-19(8-4-16)44-11-9-39(23(42)45-15-17-5-6-18(28)14-20(17)29)10-12-46-27(37,38)25(32,33)24(30,31)26(34,35)36/h3-8,14,21H,2,9-13,15H2,1H3,(H,40,41)
• InChIKey: LIEBADKZDXTPSX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.48
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230303) is 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is LIEBADKZDXTPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F11NO7/c1-2-43-21(22(40)41)13-16-3-7-19(8-4-16)44-11-9-39(23(42)45-15-17-5-6-18(28)14-20(17)29)10-12-46-27(37,38)25(32,33)24(30,31)26(34,35)36/h3-8,14,21H,2,9-13,15H2,1H3,(H,40,41).

What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 685.48 g/mol, XLogP of 6.46, 17 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-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).