3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C32H37F2NO8 — CID 22232738

About 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232738) has the molecular formula C32H37F2NO8 and a molecular weight of 601.64 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232738
• Molecular Formula: C32H37F2NO8
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.25
• IUPAC Name: 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C32H37F2NO8/c1-3-32(33,34)23-39-20-18-35(19-21-41-25-12-10-24(11-13-25)22-29(30(36)37)40-4-2)31(38)43-28-16-14-27(15-17-28)42-26-8-6-5-7-9-26/h5-17,29H,3-4,18-23H2,1-2H3,(H,36,37)
• InChIKey: LUAXMDGZKPQERV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232738) is 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(F)(F)CC)C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is LUAXMDGZKPQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2NO8/c1-3-32(33,34)23-39-20-18-35(19-21-41-25-12-10-24(11-13-25)22-29(30(36)37)40-4-2)31(38)43-28-16-14-27(15-17-28)42-26-8-6-5-7-9-26/h5-17,29H,3-4,18-23H2,1-2H3,(H,36,37).

What are the key properties of 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 601.64 g/mol, XLogP of 6.45, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).