2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C33H40FNO7 — CID 22231529

About 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231529) has the molecular formula C33H40FNO7 and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231529
• Molecular Formula: C33H40FNO7
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Oc2ccc(C(C)C)cc2)cc1)C(=O)O
• InChI: InChI=1S/C33H40FNO7/c1-4-39-31(32(36)37)23-25-7-13-28(14-8-25)41-22-20-35(19-5-6-21-40-29-17-11-27(34)12-18-29)33(38)42-30-15-9-26(10-16-30)24(2)3/h7-18,24,31H,4-6,19-23H2,1-3H3,(H,36,37)
• InChIKey: JLLDJOOTPGKKPJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	6.72
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-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231529) is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Oc2ccc(C(C)C)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is JLLDJOOTPGKKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FNO7/c1-4-39-31(32(36)37)23-25-7-13-28(14-8-25)41-22-20-35(19-5-6-21-40-29-17-11-27(34)12-18-29)33(38)42-30-15-9-26(10-16-30)24(2)3/h7-18,24,31H,4-6,19-23H2,1-3H3,(H,36,37).

What are the key properties of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 581.68 g/mol, XLogP of 6.72, 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-fluorophenoxy)butyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).