2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid

C27H30F8N2O5 — CID 22232614

About 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232614) has the molecular formula C27H30F8N2O5 and a molecular weight of 614.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232614
• Molecular Formula: C27H30F8N2O5
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.20
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2ccccc2F)cc1)C(=O)O
• InChI: InChI=1S/C27H30F8N2O5/c1-2-41-22(23(38)39)17-18-9-11-19(12-10-18)42-16-15-37(24(40)36-21-8-4-3-7-20(21)28)14-6-5-13-25(29,30)26(31,32)27(33,34)35/h3-4,7-12,22H,2,5-6,13-17H2,1H3,(H,36,40)(H,38,39)
• InChIKey: FLHRGCZIQOWPJE-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid (CID 22232614) is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2ccccc2F)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is FLHRGCZIQOWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F8N2O5/c1-2-41-22(23(38)39)17-18-9-11-19(12-10-18)42-16-15-37(24(40)36-21-8-4-3-7-20(21)28)14-6-5-13-25(29,30)26(31,32)27(33,34)35/h3-4,7-12,22H,2,5-6,13-17H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 614.53 g/mol, XLogP of 6.77, 16 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-(5,5,6,6,7,7,7-heptafluoroheptyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).