2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid

C27H36FNO7 — CID 22232901

About 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232901) has the molecular formula C27H36FNO7 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232901
• Molecular Formula: C27H36FNO7
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCOC(=O)N(CCCCOc1ccc(F)cc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C27H36FNO7/c1-3-17-36-27(32)29(15-5-6-18-34-24-13-9-22(28)10-14-24)16-19-35-23-11-7-21(8-12-23)20-25(26(30)31)33-4-2/h7-14,25H,3-6,15-20H2,1-2H3,(H,30,31)
• InChIKey: WMBQXGQOCQGSIP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.94
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-propoxycarbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid (CID 22232901) is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid is CCCOC(=O)N(CCCCOc1ccc(F)cc1)CCOc1ccc(CC(OCC)C(=O)O)cc1.

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

The InChIKey is WMBQXGQOCQGSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO7/c1-3-17-36-27(32)29(15-5-6-18-34-24-13-9-22(28)10-14-24)16-19-35-23-11-7-21(8-12-23)20-25(26(30)31)33-4-2/h7-14,25H,3-6,15-20H2,1-2H3,(H,30,31).

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

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 505.58 g/mol, XLogP of 4.94, 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-propoxycarbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).