2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid

C27H34F3NO6 — CID 22230547

About 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230547) has the molecular formula C27H34F3NO6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230547
• Molecular Formula: C27H34F3NO6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Oc2ccccc2C)cc1)C(=O)O
• InChI: InChI=1S/C27H34F3NO6/c1-3-35-24(25(32)33)19-21-11-13-22(14-12-21)36-18-17-31(16-8-4-7-15-27(28,29)30)26(34)37-23-10-6-5-9-20(23)2/h5-6,9-14,24H,3-4,7-8,15-19H2,1-2H3,(H,32,33)
• InChIKey: KWROTRPLSPYKJB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	6.03
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 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid (CID 22230547) is 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Oc2ccccc2C)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is KWROTRPLSPYKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO6/c1-3-35-24(25(32)33)19-21-11-13-22(14-12-21)36-18-17-31(16-8-4-7-15-27(28,29)30)26(34)37-23-10-6-5-9-20(23)2/h5-6,9-14,24H,3-4,7-8,15-19H2,1-2H3,(H,32,33).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 525.56 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).