N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C39H42F3IN4O9 — CID 163472847

About N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 163472847) has the molecular formula C39H42F3IN4O9 and a molecular weight of 894.68 g/mol. Its IUPAC name is N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

• Compound Name: N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• PubChem CID: 163472847
• Molecular Formula: C39H42F3IN4O9
• Molecular Weight: 894.68 g/mol
• Exact Mass: 894.19
• IUPAC Name: N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCOCCCCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H42F3IN4O9/c40-28-12-11-27(35(34(28)42)44-30-13-10-25(43)23-29(30)41)36(49)46-56-18-4-2-1-3-16-53-19-21-55-22-20-54-17-6-8-24-7-5-9-26-33(24)39(52)47(38(26)51)31-14-15-32(48)45-37(31)50/h5,7,9-13,23,31,44H,1-4,6,8,14-22H2,(H,46,49)(H,45,48,50)
• InChIKey: BXZOLTRKUYOVOA-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The IUPAC name of N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 163472847) is N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

What is the SMILES notation for N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The canonical SMILES for N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCOCCCCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1.

What is the InChIKey of N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The InChIKey is BXZOLTRKUYOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3IN4O9/c40-28-12-11-27(35(34(28)42)44-30-13-10-25(43)23-29(30)41)36(49)46-56-18-4-2-1-3-16-53-19-21-55-22-20-54-17-6-8-24-7-5-9-26-33(24)39(52)47(38(26)51)31-14-15-32(48)45-37(31)50/h5,7,9-13,23,31,44H,1-4,6,8,14-22H2,(H,46,49)(H,45,48,50).

What are the key properties of N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 894.68 g/mol, XLogP of 5.76, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]hexoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 163472847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).