6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid

C20H20F3IN2O4 — CID 87690816

About 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid

6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid (PubChem CID 87690816) has the molecular formula C20H20F3IN2O4 and a molecular weight of 536.29 g/mol. Its IUPAC name is 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid
• PubChem CID: 87690816
• Molecular Formula: C20H20F3IN2O4
• Molecular Weight: 536.29 g/mol
• Exact Mass: 536.04
• IUPAC Name: 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid
• SMILES: CC(CCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(=O)O
• InChI: InChI=1S/C20H20F3IN2O4/c1-11(20(28)29)4-2-3-9-30-26-19(27)13-6-7-14(21)17(23)18(13)25-16-8-5-12(24)10-15(16)22/h5-8,10-11,25H,2-4,9H2,1H3,(H,26,27)(H,28,29)
• InChIKey: IWFFTOGHIBKLRU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.29
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid?

The IUPAC name of 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid (CID 87690816) is 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid.

What is the SMILES notation for 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid?

The canonical SMILES for 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid is CC(CCCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(=O)O.

What is the InChIKey of 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid?

The InChIKey is IWFFTOGHIBKLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3IN2O4/c1-11(20(28)29)4-2-3-9-30-26-19(27)13-6-7-14(21)17(23)18(13)25-16-8-5-12(24)10-15(16)22/h5-8,10-11,25H,2-4,9H2,1H3,(H,26,27)(H,28,29).

What are the key properties of 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid?

6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid has a molecular weight of 536.29 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-methylhexanoic acid is sourced from PubChem (CID 87690816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).