3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid

C35H58F3NO6 — CID 177345504

About 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid

3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid (PubChem CID 177345504) has the molecular formula C35H58F3NO6 and a molecular weight of 645.84 g/mol. Its IUPAC name is 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
• PubChem CID: 177345504
• Molecular Formula: C35H58F3NO6
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.42
• IUPAC Name: 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
• SMILES: CCCCCC/C=C\CCCCCCCCCC(NC(Cc1ccc(OCCOCCOCCOC)cc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C35H58F3NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(35(36,37)38)39-32(34(40)41)29-30-19-21-31(22-20-30)45-28-27-44-26-25-43-24-23-42-2/h8-9,19-22,32-33,39H,3-7,10-18,23-29H2,1-2H3,(H,40,41)/b9-8-
• InChIKey: GNOSHQHKUMRMAD-HJWRWDBZSA-N
• XLogP: 8.30
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?

The IUPAC name of 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid (CID 177345504) is 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid is CCCCCC/C=C\CCCCCCCCCC(NC(Cc1ccc(OCCOCCOCCOC)cc1)C(=O)O)C(F)(F)F.

What is the InChIKey of 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?

The InChIKey is GNOSHQHKUMRMAD-HJWRWDBZSA-N. The full InChI is InChI=1S/C35H58F3NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(35(36,37)38)39-32(34(40)41)29-30-19-21-31(22-20-30)45-28-27-44-26-25-43-24-23-42-2/h8-9,19-22,32-33,39H,3-7,10-18,23-29H2,1-2H3,(H,40,41)/b9-8-.

What are the key properties of 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid?

3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid has a molecular weight of 645.84 g/mol, XLogP of 8.30, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid is sourced from PubChem (CID 177345504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).