2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

C25H31F3N2O6 — CID 22231636

About 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231636) has the molecular formula C25H31F3N2O6 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231636
• Molecular Formula: C25H31F3N2O6
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)NCC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C25H31F3N2O6/c1-2-34-22(23(31)32)17-19-9-11-21(12-10-19)36-16-14-30(24(33)29-18-25(26,27)28)13-6-15-35-20-7-4-3-5-8-20/h3-5,7-12,22H,2,6,13-18H2,1H3,(H,29,33)(H,31,32)
• InChIKey: BGRVWEZBFVFHRG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.14
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 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22231636) is 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)NCC(F)(F)F)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is BGRVWEZBFVFHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O6/c1-2-34-22(23(31)32)17-19-9-11-21(12-10-19)36-16-14-30(24(33)29-18-25(26,27)28)13-6-15-35-20-7-4-3-5-8-20/h3-5,7-12,22H,2,6,13-18H2,1H3,(H,29,33)(H,31,32).

What are the key properties of 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 512.53 g/mol, XLogP of 4.14, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-phenoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).