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

C27H34F4N2O5 — CID 22231688

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

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231688) has the molecular formula C27H34F4N2O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231688
• Molecular Formula: C27H34F4N2O5
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCCC(F)(F)F)C(=O)Nc2ccccc2F)cc1)C(=O)O
• InChI: InChI=1S/C27H34F4N2O5/c1-2-37-24(25(34)35)19-20-11-13-21(14-12-20)38-18-17-33(16-8-4-3-7-15-27(29,30)31)26(36)32-23-10-6-5-9-22(23)28/h5-6,9-14,24H,2-4,7-8,15-19H2,1H3,(H,32,36)(H,34,35)
• InChIKey: ALMMUZWIORHDQO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.28
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-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid (CID 22231688) is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid.

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

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

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

The InChIKey is ALMMUZWIORHDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4N2O5/c1-2-37-24(25(34)35)19-20-11-13-21(14-12-20)38-18-17-33(16-8-4-3-7-15-27(29,30)31)26(36)32-23-10-6-5-9-22(23)28/h5-6,9-14,24H,2-4,7-8,15-19H2,1H3,(H,32,36)(H,34,35).

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

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 542.57 g/mol, XLogP of 6.28, 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-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).