3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide

C18H16F3IN4O5 — CID 72818126

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide (PubChem CID 72818126) has the molecular formula C18H16F3IN4O5 and a molecular weight of 552.25 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide
• PubChem CID: 72818126
• Molecular Formula: C18H16F3IN4O5
• Molecular Weight: 552.25 g/mol
• Exact Mass: 552.01
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide
• SMILES: O=C(NOCCO)c1cc(C=NOCC=NO)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C18H16F3IN4O5/c19-13-8-11(22)1-2-14(13)25-17-12(18(28)26-31-6-4-27)7-10(15(20)16(17)21)9-24-30-5-3-23-29/h1-3,7-9,25,27,29H,4-6H2,(H,26,28)
• InChIKey: YOUZVZHGLWKLHR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 124.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.25
LogP ≤ 5	2.92
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': 'oxime_1', '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-hydroxyiminoethoxyiminomethyl)benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide (CID 72818126) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide.

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

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide is O=C(NOCCO)c1cc(C=NOCC=NO)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-hydroxyiminoethoxyiminomethyl)benzamide?

The InChIKey is YOUZVZHGLWKLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN4O5/c19-13-8-11(22)1-2-14(13)25-17-12(18(28)26-31-6-4-27)7-10(15(20)16(17)21)9-24-30-5-3-23-29/h1-3,7-9,25,27,29H,4-6H2,(H,26,28).

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide has a molecular weight of 552.25 g/mol, XLogP of 2.92, 10 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-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide is sourced from PubChem (CID 72818126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).