N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C18H16F3IN2O4 — CID 10229197

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 10229197) has the molecular formula C18H16F3IN2O4 and a molecular weight of 508.23 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

• Compound Name: N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• PubChem CID: 10229197
• Molecular Formula: C18H16F3IN2O4
• Molecular Weight: 508.23 g/mol
• Exact Mass: 508.01
• IUPAC Name: N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• SMILES: CC1(C)OCC(ONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)O1
• InChI: InChI=1S/C18H16F3IN2O4/c1-18(2)26-8-14(27-18)28-24-17(25)10-4-5-11(19)15(21)16(10)23-13-6-3-9(22)7-12(13)20/h3-7,14,23H,8H2,1-2H3,(H,24,25)
• InChIKey: MPOKLBSYEIQUCY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.23
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 10229197) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is CC1(C)OCC(ONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)O1.

What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The InChIKey is MPOKLBSYEIQUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN2O4/c1-18(2)26-8-14(27-18)28-24-17(25)10-4-5-11(19)15(21)16(10)23-13-6-3-9(22)7-12(13)20/h3-7,14,23H,8H2,1-2H3,(H,24,25).

What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 508.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 10229197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).