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

C20H21F3IN3O6 — CID 72822890

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide (PubChem CID 72822890) 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-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
• PubChem CID: 72822890
• 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-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
• SMILES: O=C(NOCCOCCO)c1cc(C=NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C20H21F3IN3O6/c21-15-10-13(24)1-2-16(15)26-19-14(20(30)27-33-8-7-31-5-3-28)9-12(17(22)18(19)23)11-25-32-6-4-29/h1-2,9-11,26,28-29H,3-8H2,(H,27,30)
• InChIKey: HEOXPMURZFEHSW-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 121.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.30
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
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-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide (CID 72822890) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide.

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

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

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

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

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide has a molecular weight of 583.30 g/mol, XLogP of 2.47, 13 rotatable bonds, 4 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-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide is sourced from PubChem (CID 72822890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).