3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide

C24H28F3IN4O6 — CID 91181689

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide (PubChem CID 91181689) has the molecular formula C24H28F3IN4O6 and a molecular weight of 652.41 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide
• PubChem CID: 91181689
• Molecular Formula: C24H28F3IN4O6
• Molecular Weight: 652.41 g/mol
• Exact Mass: 652.10
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide
• SMILES: O=C(NOCCO)c1cc(C(=CCN2CCOCC2)NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C24H28F3IN4O6/c25-18-13-15(28)1-2-20(18)29-23-17(24(35)31-38-12-8-34)14-16(21(26)22(23)27)19(30-37-11-7-33)3-4-32-5-9-36-10-6-32/h1-3,13-14,29-30,33-34H,4-12H2,(H,31,35)
• InChIKey: QZVKUYCPBLEZOE-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 124.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.41
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide (CID 91181689) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide is O=C(NOCCO)c1cc(C(=CCN2CCOCC2)NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide?

The InChIKey is QZVKUYCPBLEZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3IN4O6/c25-18-13-15(28)1-2-20(18)29-23-17(24(35)31-38-12-8-34)14-16(21(26)22(23)27)19(30-37-11-7-33)3-4-32-5-9-36-10-6-32/h1-3,13-14,29-30,33-34H,4-12H2,(H,31,35).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide has a molecular weight of 652.41 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide is sourced from PubChem (CID 91181689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).