2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid

C26H35FN2O5 — CID 22232626

About 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232626) has the molecular formula C26H35FN2O5 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232626
• Molecular Formula: C26H35FN2O5
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H35FN2O5/c1-3-5-6-9-16-29(26(32)28-23-11-8-7-10-22(23)27)17-18-34-21-14-12-20(13-15-21)19-24(25(30)31)33-4-2/h7-8,10-15,24H,3-6,9,16-19H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: HSKUVWBPHKUCHP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid (CID 22232626) is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid is CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccccc1F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is HSKUVWBPHKUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O5/c1-3-5-6-9-16-29(26(32)28-23-11-8-7-10-22(23)27)17-18-34-21-14-12-20(13-15-21)19-24(25(30)31)33-4-2/h7-8,10-15,24H,3-6,9,16-19H2,1-2H3,(H,28,32)(H,30,31).

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

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 474.57 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).