2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C28H33F7N2O6 — CID 22234101

About 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234101) has the molecular formula C28H33F7N2O6 and a molecular weight of 626.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234101
• Molecular Formula: C28H33F7N2O6
• Molecular Weight: 626.57 g/mol
• Exact Mass: 626.22
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C28H33F7N2O6/c1-5-41-23(24(38)39)16-20-6-8-21(9-7-20)42-12-10-37(11-13-43-28(34,35)26(29,30)27(31,32)33)25(40)36-22-15-18(3)17(2)14-19(22)4/h6-9,14-15,23H,5,10-13,16H2,1-4H3,(H,36,40)(H,38,39)
• InChIKey: JTVQYFLHHOYIFY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22234101) is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is JTVQYFLHHOYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F7N2O6/c1-5-41-23(24(38)39)16-20-6-8-21(9-7-20)42-12-10-37(11-13-43-28(34,35)26(29,30)27(31,32)33)25(40)36-22-15-18(3)17(2)14-19(22)4/h6-9,14-15,23H,5,10-13,16H2,1-4H3,(H,36,40)(H,38,39).

What are the key properties of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 626.57 g/mol, XLogP of 6.36, 15 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-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).