3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide

C22H24F3IN4O5 — CID 11410906

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 11410906) has the molecular formula C22H24F3IN4O5 and a molecular weight of 608.36 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 11410906
• Molecular Formula: C22H24F3IN4O5
• Molecular Weight: 608.36 g/mol
• Exact Mass: 608.07
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide
• SMILES: O=C(NOCCN1CCOCC1)c1cc(/C=N/OCCO)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C22H24F3IN4O5/c23-17-12-15(26)1-2-18(17)28-21-16(11-14(19(24)20(21)25)13-27-34-10-6-31)22(32)29-35-9-5-30-3-7-33-8-4-30/h1-2,11-13,28,31H,3-10H2,(H,29,32)/b27-13+
• InChIKey: OYAUPYJWGBORLX-UVHMKAGCSA-N
• XLogP: 2.79
• TPSA: 104.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.36
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
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)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide (CID 11410906) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide.

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

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide is O=C(NOCCN1CCOCC1)c1cc(/C=N/OCCO)c(F)c(F)c1Nc1ccc(I)cc1F.

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

The InChIKey is OYAUPYJWGBORLX-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H24F3IN4O5/c23-17-12-15(26)1-2-18(17)28-21-16(11-14(19(24)20(21)25)13-27-34-10-6-31)22(32)29-35-9-5-30-3-7-33-8-4-30/h1-2,11-13,28,31H,3-10H2,(H,29,32)/b27-13+.

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 608.36 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 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)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 11410906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).