2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C33H41FN2O6 — CID 22231878

About 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231878) has the molecular formula C33H41FN2O6 and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231878
• Molecular Formula: C33H41FN2O6
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.29
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(C(C)C)cc2)cc1)C(=O)O
• InChI: InChI=1S/C33H41FN2O6/c1-4-40-31(32(37)38)23-25-7-15-29(16-8-25)42-22-20-36(19-5-6-21-41-30-17-11-27(34)12-18-30)33(39)35-28-13-9-26(10-14-28)24(2)3/h7-18,24,31H,4-6,19-23H2,1-3H3,(H,35,39)(H,37,38)
• InChIKey: LBIRYCQHZMFHNJ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22231878) is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(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-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is LBIRYCQHZMFHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O6/c1-4-40-31(32(37)38)23-25-7-15-29(16-8-25)42-22-20-36(19-5-6-21-41-30-17-11-27(34)12-18-30)33(39)35-28-13-9-26(10-14-28)24(2)3/h7-18,24,31H,4-6,19-23H2,1-3H3,(H,35,39)(H,37,38).

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

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 580.70 g/mol, XLogP of 6.75, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).