2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C27H33F4NO7 — CID 22233521

About 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233521) has the molecular formula C27H33F4NO7 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233521
• Molecular Formula: C27H33F4NO7
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.22
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)OCC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C27H33F4NO7/c1-2-37-24(25(33)34)17-20-7-11-23(12-8-20)38-16-14-32(26(35)39-19-27(29,30)31)13-3-4-15-36-18-21-5-9-22(28)10-6-21/h5-12,24H,2-4,13-19H2,1H3,(H,33,34)
• InChIKey: QXDTVPUVCKLTDK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22233521) is 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)OCC(F)(F)F)cc1)C(=O)O.

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

The InChIKey is QXDTVPUVCKLTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4NO7/c1-2-37-24(25(33)34)17-20-7-11-23(12-8-20)38-16-14-32(26(35)39-19-27(29,30)31)13-3-4-15-36-18-21-5-9-22(28)10-6-21/h5-12,24H,2-4,13-19H2,1H3,(H,33,34).

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

2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 559.55 g/mol, XLogP of 5.23, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).