3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide

C19H19F3IN3O5 — CID 23132344

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide (PubChem CID 23132344) has the molecular formula C19H19F3IN3O5 and a molecular weight of 553.28 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
• PubChem CID: 23132344
• Molecular Formula: C19H19F3IN3O5
• Molecular Weight: 553.28 g/mol
• Exact Mass: 553.03
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
• SMILES: C/C(=N/OCCO)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C19H19F3IN3O5/c1-10(25-30-6-4-27)12-9-13(19(29)26-31-7-5-28)18(17(22)16(12)21)24-15-3-2-11(23)8-14(15)20/h2-3,8-9,24,27-28H,4-7H2,1H3,(H,26,29)/b25-10-
• InChIKey: VMMILPFVZIZJHA-MRUKODCESA-N
• XLogP: 2.84
• TPSA: 112.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.28
LogP ≤ 5	2.84
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': '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-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide (CID 23132344) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide.

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

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide is C/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-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide?

The InChIKey is VMMILPFVZIZJHA-MRUKODCESA-N. The full InChI is InChI=1S/C19H19F3IN3O5/c1-10(25-30-6-4-27)12-9-13(19(29)26-31-7-5-28)18(17(22)16(12)21)24-15-3-2-11(23)8-14(15)20/h2-3,8-9,24,27-28H,4-7H2,1H3,(H,26,29)/b25-10-.

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide has a molecular weight of 553.28 g/mol, XLogP of 2.84, 10 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-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide is sourced from PubChem (CID 23132344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).