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

C28H38FNO7 — CID 22233496

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

2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22233496) has the molecular formula C28H38FNO7 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233496
• Molecular Formula: C28H38FNO7
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCOC(=O)N(CCCCOCc1ccc(F)cc1)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C28H38FNO7/c1-3-17-37-28(33)30(15-5-6-18-34-21-23-7-11-24(29)12-8-23)16-19-36-25-13-9-22(10-14-25)20-26(27(31)32)35-4-2/h7-14,26H,3-6,15-21H2,1-2H3,(H,31,32)
• InChIKey: SIKAUXIIIJEEPS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	5.08
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-propoxycarbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid (CID 22233496) is 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid is CCCOC(=O)N(CCCCOCc1ccc(F)cc1)CCOc1ccc(CC(OCC)C(=O)O)cc1.

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

The InChIKey is SIKAUXIIIJEEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO7/c1-3-17-37-28(33)30(15-5-6-18-34-21-23-7-11-24(29)12-8-23)16-19-36-25-13-9-22(10-14-25)20-26(27(31)32)35-4-2/h7-14,26H,3-6,15-21H2,1-2H3,(H,31,32).

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

2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 519.61 g/mol, XLogP of 5.08, 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-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).