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

C25H26F7N3O8 — CID 22229552

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229552) has the molecular formula C25H26F7N3O8 and a molecular weight of 629.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)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-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22229552
• Molecular Formula: C25H26F7N3O8
• Molecular Weight: 629.48 g/mol
• Exact Mass: 629.16
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
• InChI: InChI=1S/C25H26F7N3O8/c1-2-41-20(21(36)37)15-16-3-9-19(10-4-16)42-13-11-34(12-14-43-25(31,32)23(26,27)24(28,29)30)22(38)33-17-5-7-18(8-6-17)35(39)40/h3-10,20H,2,11-15H2,1H3,(H,33,38)(H,36,37)
• InChIKey: GBAXDTRYIQEYHJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)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-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22229552) is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)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-[(4-nitrophenyl)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-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.

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

The InChIKey is GBAXDTRYIQEYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O8/c1-2-41-20(21(36)37)15-16-3-9-19(10-4-16)42-13-11-34(12-14-43-25(31,32)23(26,27)24(28,29)30)22(38)33-17-5-7-18(8-6-17)35(39)40/h3-10,20H,2,11-15H2,1H3,(H,33,38)(H,36,37).

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 629.48 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(4-nitrophenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).