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

C25H30F4N2O6 — CID 22231248

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

2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231248) has the molecular formula C25H30F4N2O6 and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231248
• Molecular Formula: C25H30F4N2O6
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCC(F)(F)F)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C25H30F4N2O6/c1-2-36-22(23(32)33)16-18-4-10-21(11-5-18)37-15-13-31(12-3-14-35-17-25(27,28)29)24(34)30-20-8-6-19(26)7-9-20/h4-11,22H,2-3,12-17H2,1H3,(H,30,34)(H,32,33)
• InChIKey: HBEVSQHUDMZILS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	4.74
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-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (CID 22231248) is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCC(F)(F)F)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.

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

The InChIKey is HBEVSQHUDMZILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O6/c1-2-36-22(23(32)33)16-18-4-10-21(11-5-18)37-15-13-31(12-3-14-35-17-25(27,28)29)24(34)30-20-8-6-19(26)7-9-20/h4-11,22H,2-3,12-17H2,1H3,(H,30,34)(H,32,33).

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

2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 530.52 g/mol, XLogP of 4.74, 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-[(4-fluorophenyl)carbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).