2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C31H36FNO8 — CID 22229551

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

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22229551) has the molecular formula C31H36FNO8 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22229551
• Molecular Formula: C31H36FNO8
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Oc2ccccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C31H36FNO8/c1-3-39-29(30(34)35)21-23-11-15-26(16-12-23)40-20-18-33(31(36)41-28-8-5-4-7-27(28)37-2)17-6-19-38-22-24-9-13-25(32)14-10-24/h4-5,7-16,29H,3,6,17-22H2,1-2H3,(H,34,35)
• InChIKey: WUFZJLDYXKPCSX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22229551) is 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Oc2ccccc2OC)cc1)C(=O)O.

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

The InChIKey is WUFZJLDYXKPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO8/c1-3-39-29(30(34)35)21-23-11-15-26(16-12-23)40-20-18-33(31(36)41-28-8-5-4-7-27(28)37-2)17-6-19-38-22-24-9-13-25(32)14-10-24/h4-5,7-16,29H,3,6,17-22H2,1-2H3,(H,34,35).

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

2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 569.63 g/mol, XLogP of 5.35, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).