3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid

C25H27F4NO6 — CID 11677925

About 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid

3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid (PubChem CID 11677925) has the molecular formula C25H27F4NO6 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
• PubChem CID: 11677925
• Molecular Formula: C25H27F4NO6
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCCC(Oc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C25H27F4NO6/c1-2-3-4-5-6-19(16-7-9-17(10-8-16)23(33)30-14-13-22(31)32)34-18-11-12-20-21(15-18)36-25(28,29)24(26,27)35-20/h7-12,15,19H,2-6,13-14H2,1H3,(H,30,33)(H,31,32)
• InChIKey: FIYNEGAABIBBTB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	5.94
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 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid (CID 11677925) is 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid?

The InChIKey is FIYNEGAABIBBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO6/c1-2-3-4-5-6-19(16-7-9-17(10-8-16)23(33)30-14-13-22(31)32)34-18-11-12-20-21(15-18)36-25(28,29)24(26,27)35-20/h7-12,15,19H,2-6,13-14H2,1H3,(H,30,33)(H,31,32).

What are the key properties of 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 513.48 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11677925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).