2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C32H38FNO7 — CID 22232073

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

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232073) has the molecular formula C32H38FNO7 and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232073
• Molecular Formula: C32H38FNO7
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)OCCc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C32H38FNO7/c1-2-39-30(31(35)36)23-26-11-15-29(16-12-26)40-22-19-34(32(37)41-21-17-25-7-4-3-5-8-25)18-6-20-38-24-27-9-13-28(33)14-10-27/h3-5,7-16,30H,2,6,17-24H2,1H3,(H,35,36)
• InChIKey: DDKQUMBNTGEWML-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.52
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-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22232073) is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)OCCc2ccccc2)cc1)C(=O)O.

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

The InChIKey is DDKQUMBNTGEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO7/c1-2-39-30(31(35)36)23-26-11-15-29(16-12-26)40-22-19-34(32(37)41-21-17-25-7-4-3-5-8-25)18-6-20-38-24-27-9-13-28(33)14-10-27/h3-5,7-16,30H,2,6,17-24H2,1H3,(H,35,36).

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

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 567.65 g/mol, XLogP of 5.52, 18 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-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).