N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide

C28H30F2N2O6 — CID 139457264

About N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide

N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide (PubChem CID 139457264) has the molecular formula C28H30F2N2O6 and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide
• PubChem CID: 139457264
• Molecular Formula: C28H30F2N2O6
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide
• SMILES: CC(C)OCCOc1cccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)c1
• InChI: InChI=1S/C28H30F2N2O6/c1-17(2)37-10-11-38-22-5-3-4-20(13-22)28(29,30)27(36)31-15-18-6-8-23-19(12-18)16-32(26(23)35)24-9-7-21(33)14-25(24)34/h3-6,8,12-13,17,24H,7,9-11,14-16H2,1-2H3,(H,31,36)
• InChIKey: JWLMXNLGEZMRLN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide?

The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide (CID 139457264) is N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide.

What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide?

The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide is CC(C)OCCOc1cccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)c1.

What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide?

The InChIKey is JWLMXNLGEZMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O6/c1-17(2)37-10-11-38-22-5-3-4-20(13-22)28(29,30)27(36)31-15-18-6-8-23-19(12-18)16-32(26(23)35)24-9-7-21(33)14-25(24)34/h3-6,8,12-13,17,24H,7,9-11,14-16H2,1-2H3,(H,31,36).

What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide?

N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide has a molecular weight of 528.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-propan-2-yloxyethoxy)phenyl]acetamide is sourced from PubChem (CID 139457264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).