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

C26H30F5NO7 — CID 22231267

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

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231267) has the molecular formula C26H30F5NO7 and a molecular weight of 563.52 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231267
• Molecular Formula: C26H30F5NO7
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.19
• IUPAC Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C26H30F5NO7/c1-3-37-22(23(33)34)16-18-8-10-19(11-9-18)38-15-13-32(12-14-36-17-25(2,27)28)24(35)39-21-7-5-4-6-20(21)26(29,30)31/h4-11,22H,3,12-17H2,1-2H3,(H,33,34)
• InChIKey: NGMDNKGLEKIFGY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	5.29
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-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231267) is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O.

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

The InChIKey is NGMDNKGLEKIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5NO7/c1-3-37-22(23(33)34)16-18-8-10-19(11-9-18)38-15-13-32(12-14-36-17-25(2,27)28)24(35)39-21-7-5-4-6-20(21)26(29,30)31/h4-11,22H,3,12-17H2,1-2H3,(H,33,34).

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

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 563.52 g/mol, XLogP of 5.29, 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-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).