3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H30F11NO6 — CID 22232837

About 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232837) has the molecular formula C26H30F11NO6 and a molecular weight of 661.51 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232837
• Molecular Formula: C26H30F11NO6
• Molecular Weight: 661.51 g/mol
• Exact Mass: 661.19
• IUPAC Name: 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC2CCCCC2)cc1)C(=O)O
• InChI: InChI=1S/C26H30F11NO6/c1-2-42-19(20(39)40)14-16-8-10-17(11-9-16)43-13-12-38(21(41)44-18-6-4-3-5-7-18)15-22(27,28)23(29,30)24(31,32)25(33,34)26(35,36)37/h8-11,18-19H,2-7,12-15H2,1H3,(H,39,40)
• InChIKey: LDOUISNDOWGQSB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.51
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232837) is 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC2CCCCC2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is LDOUISNDOWGQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F11NO6/c1-2-42-19(20(39)40)14-16-8-10-17(11-9-16)43-13-12-38(21(41)44-18-6-4-3-5-7-18)15-22(27,28)23(29,30)24(31,32)25(33,34)26(35,36)37/h8-11,18-19H,2-7,12-15H2,1H3,(H,39,40).

What are the key properties of 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 661.51 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclohexyloxycarbonyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).