[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C28H29F6NO5S — CID 146390609

About [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 146390609) has the molecular formula C28H29F6NO5S and a molecular weight of 605.60 g/mol. Its IUPAC name is [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• PubChem CID: 146390609
• Molecular Formula: C28H29F6NO5S
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.17
• IUPAC Name: [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
• InChI: InChI=1S/C28H29F6NO5S/c1-5-19-8-10-21(22(6-2)35-19)24-15-18-7-9-20(16-23(18)38-24)41-14-12-27(31,32)40-28(33,34)39-26(29,30)11-13-37-25(36)17(3)4/h7-10,15-16H,3,5-6,11-14H2,1-2,4H3
• InChIKey: VIFGWKUHGZXTDO-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 70.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 146390609) is [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1.

What is the InChIKey of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The InChIKey is VIFGWKUHGZXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6NO5S/c1-5-19-8-10-21(22(6-2)35-19)24-15-18-7-9-20(16-23(18)38-24)41-14-12-27(31,32)40-28(33,34)39-26(29,30)11-13-37-25(36)17(3)4/h7-10,15-16H,3,5-6,11-14H2,1-2,4H3.

What are the key properties of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 605.60 g/mol, XLogP of 8.38, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).