3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide

C20H23F3IN3O5 — CID 11519788

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide (PubChem CID 11519788) has the molecular formula C20H23F3IN3O5 and a molecular weight of 569.32 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide
• PubChem CID: 11519788
• Molecular Formula: C20H23F3IN3O5
• Molecular Weight: 569.32 g/mol
• Exact Mass: 569.06
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide
• SMILES: O=C(NOCCO)c1cc(COCCNCCO)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C20H23F3IN3O5/c21-15-10-13(24)1-2-16(15)26-19-14(20(30)27-32-8-6-29)9-12(17(22)18(19)23)11-31-7-4-25-3-5-28/h1-2,9-10,25-26,28-29H,3-8,11H2,(H,27,30)
• InChIKey: PGOOHETXQGEOCQ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 112.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.32
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide (CID 11519788) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide.

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

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide is O=C(NOCCO)c1cc(COCCNCCO)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide?

The InChIKey is PGOOHETXQGEOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3IN3O5/c21-15-10-13(24)1-2-16(15)26-19-14(20(30)27-32-8-6-29)9-12(17(22)18(19)23)11-31-7-4-25-3-5-28/h1-2,9-10,25-26,28-29H,3-8,11H2,(H,27,30).

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide has a molecular weight of 569.32 g/mol, XLogP of 2.20, 13 rotatable bonds, 5 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-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide is sourced from PubChem (CID 11519788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).