3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H34F5NO7 — CID 22231678

About 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231678) has the molecular formula C25H34F5NO7 and a molecular weight of 555.54 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231678
• Molecular Formula: C25H34F5NO7
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.23
• IUPAC Name: 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOC(F)(F)C(F)(F)F)C(=O)OC2CCCCC2)cc1)C(=O)O
• InChI: InChI=1S/C25H34F5NO7/c1-2-35-21(22(32)33)17-18-9-11-19(12-10-18)36-16-14-31(23(34)38-20-7-4-3-5-8-20)13-6-15-37-25(29,30)24(26,27)28/h9-12,20-21H,2-8,13-17H2,1H3,(H,32,33)
• InChIKey: FLKPZVXOCFBFIB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231678) is 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOC(F)(F)C(F)(F)F)C(=O)OC2CCCCC2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is FLKPZVXOCFBFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F5NO7/c1-2-35-21(22(32)33)17-18-9-11-19(12-10-18)36-16-14-31(23(34)38-20-7-4-3-5-8-20)13-6-15-37-25(29,30)24(26,27)28/h9-12,20-21H,2-8,13-17H2,1H3,(H,32,33).

What are the key properties of 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 555.54 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclohexyloxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).