[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C32H36F6O5S — CID 146390748

IUPAC[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C32H36F6O5S/c1-5-7-8-9-22-10-13-26(23(6-2)18-22)28-19-24-11-12-25(20-27(24)41-28)44-17-15-31(35,36)43-32(37,38)42-30(33,34)14-16-40-29(39)21(3)4/h10-13,18-20H,3,5-9,14-17H2,1-2,4H3
InChIKeyLGZFVHHUHCWSGL-UHFFFAOYSA-N
MW646.69 g/mol
LogP10.16
Rot. Bonds18

About [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 146390748) has the molecular formula C32H36F6O5S and a molecular weight of 646.69 g/mol. Its IUPAC name is [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
PubChem CID146390748
Molecular FormulaC32H36F6O5S
Molecular Weight646.69 g/mol
Exact Mass646.22
IUPAC Name[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C32H36F6O5S/c1-5-7-8-9-22-10-13-26(23(6-2)18-22)28-19-24-11-12-25(20-27(24)41-28)44-17-15-31(35,36)43-32(37,38)42-30(33,34)14-16-40-29(39)21(3)4/h10-13,18-20H,3,5-9,14-17H2,1-2,4H3
InChIKeyLGZFVHHUHCWSGL-UHFFFAOYSA-N
XLogP10.16
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 146390748) is [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-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-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-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(CCCCC)cc3CC)oc2c1.
What is the InChIKey of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The InChIKey is LGZFVHHUHCWSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6O5S/c1-5-7-8-9-22-10-13-26(23(6-2)18-22)28-19-24-11-12-25(20-27(24)41-28)44-17-15-31(35,36)43-32(37,38)42-30(33,34)14-16-40-29(39)21(3)4/h10-13,18-20H,3,5-9,14-17H2,1-2,4H3.
What are the key properties of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 646.69 g/mol, XLogP of 10.16, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).