N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide

C20H20F3IN2O3 — CID 22025689

About N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide

N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide (PubChem CID 22025689) has the molecular formula C20H20F3IN2O3 and a molecular weight of 520.29 g/mol. Its IUPAC name is N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide.

Molecular Properties

• Compound Name: N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide
• PubChem CID: 22025689
• Molecular Formula: C20H20F3IN2O3
• Molecular Weight: 520.29 g/mol
• Exact Mass: 520.05
• IUPAC Name: N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide
• SMILES: C=COCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(CCCI)cc1F
• InChI: InChI=1S/C20H20F3IN2O3/c1-2-28-10-11-29-26-20(27)14-6-7-15(21)18(23)19(14)25-17-8-5-13(4-3-9-24)12-16(17)22/h2,5-8,12,25H,1,3-4,9-11H2,(H,26,27)
• InChIKey: YLUKBBMSUMYDGU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.29
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide?

The IUPAC name of N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide (CID 22025689) is N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide.

What is the SMILES notation for N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide?

The canonical SMILES for N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide is C=COCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(CCCI)cc1F.

What is the InChIKey of N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide?

The InChIKey is YLUKBBMSUMYDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3IN2O3/c1-2-28-10-11-29-26-20(27)14-6-7-15(21)18(23)19(14)25-17-8-5-13(4-3-9-24)12-16(17)22/h2,5-8,12,25H,1,3-4,9-11H2,(H,26,27).

What are the key properties of N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide?

N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide has a molecular weight of 520.29 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethenoxyethoxy)-3,4-difluoro-2-[2-fluoro-4-(3-iodopropyl)anilino]benzamide is sourced from PubChem (CID 22025689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).