4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide

C19H19F2IN4O5 — CID 11444193

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide (PubChem CID 11444193) has the molecular formula C19H19F2IN4O5 and a molecular weight of 548.28 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide
• PubChem CID: 11444193
• Molecular Formula: C19H19F2IN4O5
• Molecular Weight: 548.28 g/mol
• Exact Mass: 548.04
• IUPAC Name: 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide
• SMILES: CNC(=O)CO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)cc1F
• InChI: InChI=1S/C19H19F2IN4O5/c1-23-18(28)10-31-24-9-11-6-13(19(29)26-30-5-4-27)17(8-14(11)20)25-16-3-2-12(22)7-15(16)21/h2-3,6-9,25,27H,4-5,10H2,1H3,(H,23,28)(H,26,29)/b24-9+
• InChIKey: LKRUBNYBXCURTA-PGGKNCGUSA-N
• XLogP: 2.06
• TPSA: 121.28 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	548.28
LogP ≤ 5	2.06
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 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide?

The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide (CID 11444193) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide.

What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide?

The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide is CNC(=O)CO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)cc1F.

What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide?

The InChIKey is LKRUBNYBXCURTA-PGGKNCGUSA-N. The full InChI is InChI=1S/C19H19F2IN4O5/c1-23-18(28)10-31-24-9-11-6-13(19(29)26-30-5-4-27)17(8-14(11)20)25-16-3-2-12(22)7-15(16)21/h2-3,6-9,25,27H,4-5,10H2,1H3,(H,23,28)(H,26,29)/b24-9+.

What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide?

4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide has a molecular weight of 548.28 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide is sourced from PubChem (CID 11444193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).