3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide

C21H21F3IN3O5 — CID 11330677

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide (PubChem CID 11330677) has the molecular formula C21H21F3IN3O5 and a molecular weight of 579.31 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide
• PubChem CID: 11330677
• Molecular Formula: C21H21F3IN3O5
• Molecular Weight: 579.31 g/mol
• Exact Mass: 579.05
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide
• SMILES: C=CC/C(=N\OCCO)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C21H21F3IN3O5/c1-2-3-16(27-32-8-6-29)13-11-14(21(31)28-33-9-7-30)20(19(24)18(13)23)26-17-5-4-12(25)10-15(17)22/h2,4-5,10-11,26,29-30H,1,3,6-9H2,(H,28,31)/b27-16+
• InChIKey: CYCOECACUTUUOH-JVWAILMASA-N
• XLogP: 3.39
• TPSA: 112.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.31
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide (CID 11330677) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide is C=CC/C(=N\OCCO)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide?

The InChIKey is CYCOECACUTUUOH-JVWAILMASA-N. The full InChI is InChI=1S/C21H21F3IN3O5/c1-2-3-16(27-32-8-6-29)13-11-14(21(31)28-33-9-7-30)20(19(24)18(13)23)26-17-5-4-12(25)10-15(17)22/h2,4-5,10-11,26,29-30H,1,3,6-9H2,(H,28,31)/b27-16+.

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide has a molecular weight of 579.31 g/mol, XLogP of 3.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-prop-2-enylcarbonimidoyl]benzamide is sourced from PubChem (CID 11330677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).