[2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate

C23H17F8NO6S — CID 146390758

About [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate

[2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate (PubChem CID 146390758) has the molecular formula C23H17F8NO6S and a molecular weight of 587.44 g/mol. Its IUPAC name is [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate
• PubChem CID: 146390758
• Molecular Formula: C23H17F8NO6S
• Molecular Weight: 587.44 g/mol
• Exact Mass: 587.06
• IUPAC Name: [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)CSc1ccc2cc(-c3cccnc3)oc2c1
• InChI: InChI=1S/C23H17F8NO6S/c1-13(2)19(33)34-11-20(24,25)36-22(28,29)38-23(30,31)37-21(26,27)12-39-16-6-5-14-8-17(35-18(14)9-16)15-4-3-7-32-10-15/h3-10H,1,11-12H2,2H3
• InChIKey: HKDFVBDEIPCDEK-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 80.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.44
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate (CID 146390758) is [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)CSc1ccc2cc(-c3cccnc3)oc2c1.

What is the InChIKey of [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate?

The InChIKey is HKDFVBDEIPCDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F8NO6S/c1-13(2)19(33)34-11-20(24,25)36-22(28,29)38-23(30,31)37-21(26,27)12-39-16-6-5-14-8-17(35-18(14)9-16)15-4-3-7-32-10-15/h3-10H,1,11-12H2,2H3.

What are the key properties of [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate?

[2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate has a molecular weight of 587.44 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).