3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H37F2NO7 — CID 22232183

About 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232183) has the molecular formula C28H37F2NO7 and a molecular weight of 537.60 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232183
• Molecular Formula: C28H37F2NO7
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.25
• IUPAC Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Oc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C28H37F2NO7/c1-6-36-25(26(32)33)17-22-7-9-23(10-8-22)37-14-12-31(11-13-35-18-28(5,29)30)27(34)38-24-16-20(3)19(2)15-21(24)4/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3,(H,32,33)
• InChIKey: AXBKYMCMNFPNKD-UHFFFAOYSA-N
• XLogP: 5.20
• 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	537.60
LogP ≤ 5	5.20
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-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232183) is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Oc2cc(C)c(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is AXBKYMCMNFPNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO7/c1-6-36-25(26(32)33)17-22-7-9-23(10-8-22)37-14-12-31(11-13-35-18-28(5,29)30)27(34)38-24-16-20(3)19(2)15-21(24)4/h7-10,15-16,25H,6,11-14,17-18H2,1-5H3,(H,32,33).

What are the key properties of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 537.60 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).