3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C21H32F2N2O6 — CID 22232362

About 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232362) has the molecular formula C21H32F2N2O6 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232362
• Molecular Formula: C21H32F2N2O6
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.22
• IUPAC Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCNC(=O)N(CCOCC(C)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C21H32F2N2O6/c1-4-24-20(28)25(10-12-29-15-21(3,22)23)11-13-31-17-8-6-16(7-9-17)14-18(19(26)27)30-5-2/h6-9,18H,4-5,10-15H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: WBCJPRBQIPTHHP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232362) is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCNC(=O)N(CCOCC(C)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1.

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

The InChIKey is WBCJPRBQIPTHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N2O6/c1-4-24-20(28)25(10-12-29-15-21(3,22)23)11-13-31-17-8-6-16(7-9-17)14-18(19(26)27)30-5-2/h6-9,18H,4-5,10-15H2,1-3H3,(H,24,28)(H,26,27).

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

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 446.49 g/mol, XLogP of 2.80, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).