2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid

C27H33F5N2O6 — CID 22232621

About 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232621) has the molecular formula C27H33F5N2O6 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232621
• Molecular Formula: C27H33F5N2O6
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)F)C(=O)Nc2ccccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C27H33F5N2O6/c1-3-39-23(24(35)36)18-19-10-12-20(13-11-19)40-17-16-34(15-7-6-14-26(28,29)27(30,31)32)25(37)33-21-8-4-5-9-22(21)38-2/h4-5,8-13,23H,3,6-7,14-18H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: CVYNECOLGNBMPQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid (CID 22232621) is 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)F)C(=O)Nc2ccccc2OC)cc1)C(=O)O.

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

The InChIKey is CVYNECOLGNBMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N2O6/c1-3-39-23(24(35)36)18-19-10-12-20(13-11-19)40-17-16-34(15-7-6-14-26(28,29)27(30,31)32)25(37)33-21-8-4-5-9-22(21)38-2/h4-5,8-13,23H,3,6-7,14-18H2,1-2H3,(H,33,37)(H,35,36).

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

2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 576.56 g/mol, XLogP of 6.01, 16 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-[(2-methoxyphenyl)carbamoyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).