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

C20H21F3IN3O6 — CID 11376705

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide (PubChem CID 11376705) has the molecular formula C20H21F3IN3O6 and a molecular weight of 583.30 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide
• PubChem CID: 11376705
• Molecular Formula: C20H21F3IN3O6
• Molecular Weight: 583.30 g/mol
• Exact Mass: 583.04
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide
• SMILES: O=C(NOCCO)c1cc(/C(CCO)=N/OCCO)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C20H21F3IN3O6/c21-14-9-11(24)1-2-16(14)25-19-13(20(31)27-33-8-6-30)10-12(17(22)18(19)23)15(3-4-28)26-32-7-5-29/h1-2,9-10,25,28-30H,3-8H2,(H,27,31)/b26-15+
• InChIKey: GFFREICIQDLZSN-CVKSISIWSA-N
• XLogP: 2.20
• TPSA: 132.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.30
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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': '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-(2-hydroxyethyl)carbonimidoyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide (CID 11376705) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide.

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

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide is O=C(NOCCO)c1cc(/C(CCO)=N/OCCO)c(F)c(F)c1Nc1ccc(I)cc1F.

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

The InChIKey is GFFREICIQDLZSN-CVKSISIWSA-N. The full InChI is InChI=1S/C20H21F3IN3O6/c21-14-9-11(24)1-2-16(14)25-19-13(20(31)27-33-8-6-30)10-12(17(22)18(19)23)15(3-4-28)26-32-7-5-29/h1-2,9-10,25,28-30H,3-8H2,(H,27,31)/b26-15+.

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide has a molecular weight of 583.30 g/mol, XLogP of 2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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-(2-hydroxyethyl)carbonimidoyl]benzamide is sourced from PubChem (CID 11376705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).