3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide

C19H18F3IN2O4 — CID 59348016

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide (PubChem CID 59348016) has the molecular formula C19H18F3IN2O4 and a molecular weight of 522.26 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
• PubChem CID: 59348016
• Molecular Formula: C19H18F3IN2O4
• Molecular Weight: 522.26 g/mol
• Exact Mass: 522.03
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
• SMILES: C=CCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C19H18F3IN2O4/c1-2-6-28-10-11-8-13(19(27)25-29-7-5-26)18(17(22)16(11)21)24-15-4-3-12(23)9-14(15)20/h2-4,8-9,24,26H,1,5-7,10H2,(H,25,27)
• InChIKey: GKGSPXYVGBGAET-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.26
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(prop-2-enoxymethyl)benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide (CID 59348016) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide.

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

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide is C=CCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F.

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

The InChIKey is GKGSPXYVGBGAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3IN2O4/c1-2-6-28-10-11-8-13(19(27)25-29-7-5-26)18(17(22)16(11)21)24-15-4-3-12(23)9-14(15)20/h2-4,8-9,24,26H,1,5-7,10H2,(H,25,27).

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide has a molecular weight of 522.26 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide is sourced from PubChem (CID 59348016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).