5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

C18H16F3IN2O5 — CID 59348028

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

5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (PubChem CID 59348028) has the molecular formula C18H16F3IN2O5 and a molecular weight of 524.23 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• PubChem CID: 59348028
• Molecular Formula: C18H16F3IN2O5
• Molecular Weight: 524.23 g/mol
• Exact Mass: 524.01
• IUPAC Name: 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• SMILES: O=C(NOCCO)c1cc(C2OCCO2)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C18H16F3IN2O5/c19-12-7-9(22)1-2-13(12)23-16-11(17(26)24-29-4-3-25)8-10(14(20)15(16)21)18-27-5-6-28-18/h1-2,7-8,18,23,25H,3-6H2,(H,24,26)
• InChIKey: GPKWLGVEFDMMAR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.23
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The IUPAC name of 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (CID 59348028) is 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

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

The canonical SMILES for 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is O=C(NOCCO)c1cc(C2OCCO2)c(F)c(F)c1Nc1ccc(I)cc1F.

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

The InChIKey is GPKWLGVEFDMMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN2O5/c19-12-7-9(22)1-2-13(12)23-16-11(17(26)24-29-4-3-25)8-10(14(20)15(16)21)18-27-5-6-28-18/h1-2,7-8,18,23,25H,3-6H2,(H,24,26).

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

5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide has a molecular weight of 524.23 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 59348028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).