3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H33F2NO6 — CID 22233836

About 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233836) has the molecular formula C26H33F2NO6 and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233836
• Molecular Formula: C26H33F2NO6
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.23
• IUPAC Name: 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)Oc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C26H33F2NO6/c1-3-33-23(24(30)31)19-20-11-13-21(14-12-20)34-18-17-29(16-8-7-15-26(2,27)28)25(32)35-22-9-5-4-6-10-22/h4-6,9-14,23H,3,7-8,15-19H2,1-2H3,(H,30,31)
• InChIKey: QNUJPMDOOUZINY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233836) is 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)Oc2ccccc2)cc1)C(=O)O.

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

The InChIKey is QNUJPMDOOUZINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO6/c1-3-33-23(24(30)31)19-20-11-13-21(14-12-20)34-18-17-29(16-8-7-15-26(2,27)28)25(32)35-22-9-5-4-6-10-22/h4-6,9-14,23H,3,7-8,15-19H2,1-2H3,(H,30,31).

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

3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 493.55 g/mol, XLogP of 5.42, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).