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

C25H30F4N2O5 — CID 22233649

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

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233649) has the molecular formula C25H30F4N2O5 and a molecular weight of 514.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233649
• Molecular Formula: C25H30F4N2O5
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)NCC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C25H30F4N2O5/c1-2-35-22(23(32)33)16-19-7-11-21(12-8-19)36-15-14-31(24(34)30-17-25(27,28)29)13-3-4-18-5-9-20(26)10-6-18/h5-12,22H,2-4,13-17H2,1H3,(H,30,34)(H,32,33)
• InChIKey: BCVMKYSHCIZXQP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22233649) is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)NCC(F)(F)F)cc1)C(=O)O.

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

The InChIKey is BCVMKYSHCIZXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O5/c1-2-35-22(23(32)33)16-19-7-11-21(12-8-19)36-15-14-31(24(34)30-17-25(27,28)29)13-3-4-18-5-9-20(26)10-6-18/h5-12,22H,2-4,13-17H2,1H3,(H,30,34)(H,32,33).

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

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 514.52 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).