tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate

C31H35ClF2N4O7 — CID 176909528

About tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 176909528) has the molecular formula C31H35ClF2N4O7 and a molecular weight of 649.09 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 176909528
• Molecular Formula: C31H35ClF2N4O7
• Molecular Weight: 649.09 g/mol
• Exact Mass: 648.22
• IUPAC Name: tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate
• SMILES: CN(CCOCCc1ccc(NC(=O)C(F)(F)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H35ClF2N4O7/c1-30(2,3)45-29(43)37(4)12-14-44-13-11-18-5-7-21(16-23(18)32)35-28(42)31(33,34)20-6-8-22-19(15-20)17-38(27(22)41)24-9-10-25(39)36-26(24)40/h5-8,15-16,24H,9-14,17H2,1-4H3,(H,35,42)(H,36,39,40)
• InChIKey: XWMCCBXMPIWBQG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.09
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate (CID 176909528) is tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate is CN(CCOCCc1ccc(NC(=O)C(F)(F)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is XWMCCBXMPIWBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N4O7/c1-30(2,3)45-29(43)37(4)12-14-44-13-11-18-5-7-21(16-23(18)32)35-28(42)31(33,34)20-6-8-22-19(15-20)17-38(27(22)41)24-9-10-25(39)36-26(24)40/h5-8,15-16,24H,9-14,17H2,1-4H3,(H,35,42)(H,36,39,40).

What are the key properties of tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 649.09 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 176909528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).