3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide

C20H16F3IN4O5 — CID 72783529

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide (PubChem CID 72783529) has the molecular formula C20H16F3IN4O5 and a molecular weight of 576.27 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide
• PubChem CID: 72783529
• Molecular Formula: C20H16F3IN4O5
• Molecular Weight: 576.27 g/mol
• Exact Mass: 576.01
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide
• SMILES: O=C(NOCCO)c1cc(C=NOCc2ncco2)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C20H16F3IN4O5/c21-14-8-12(24)1-2-15(14)27-19-13(20(30)28-32-6-4-29)7-11(17(22)18(19)23)9-26-33-10-16-25-3-5-31-16/h1-3,5,7-9,27,29H,4,6,10H2,(H,28,30)
• InChIKey: MWHJIERLRDUXOU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.27
LogP ≤ 5	3.64
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)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide (CID 72783529) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide is O=C(NOCCO)c1cc(C=NOCc2ncco2)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide?

The InChIKey is MWHJIERLRDUXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3IN4O5/c21-14-8-12(24)1-2-15(14)27-19-13(20(30)28-32-6-4-29)7-11(17(22)18(19)23)9-26-33-10-16-25-3-5-31-16/h1-3,5,7-9,27,29H,4,6,10H2,(H,28,30).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide has a molecular weight of 576.27 g/mol, XLogP of 3.64, 10 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)-N-(2-hydroxyethoxy)-5-(1,3-oxazol-2-ylmethoxyiminomethyl)benzamide is sourced from PubChem (CID 72783529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).