[2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate

C30H30F8O6S — CID 146390894

IUPAC[2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)CSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C30H30F8O6S/c1-4-7-8-9-19-10-13-23(20(5-2)14-19)25-15-21-11-12-22(16-24(21)41-25)45-18-28(33,34)43-30(37,38)44-29(35,36)42-27(31,32)17-40-26(39)6-3/h6,10-16H,3-5,7-9,17-18H2,1-2H3
InChIKeyGSLFVLRNAWVNNE-UHFFFAOYSA-N
MW670.62 g/mol
LogP9.55
Rot. Bonds18

About [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate

[2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate (PubChem CID 146390894) has the molecular formula C30H30F8O6S and a molecular weight of 670.62 g/mol. Its IUPAC name is [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
PubChem CID146390894
Molecular FormulaC30H30F8O6S
Molecular Weight670.62 g/mol
Exact Mass670.16
IUPAC Name[2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)CSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C30H30F8O6S/c1-4-7-8-9-19-10-13-23(20(5-2)14-19)25-15-21-11-12-22(16-24(21)41-25)45-18-28(33,34)43-30(37,38)44-29(35,36)42-27(31,32)17-40-26(39)6-3/h6,10-16H,3-5,7-9,17-18H2,1-2H3
InChIKeyGSLFVLRNAWVNNE-UHFFFAOYSA-N
XLogP9.55
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
The IUPAC name of [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate (CID 146390894) is [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate.
What is the SMILES notation for [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
The canonical SMILES for [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate is C=CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)CSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1.
What is the InChIKey of [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
The InChIKey is GSLFVLRNAWVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F8O6S/c1-4-7-8-9-19-10-13-23(20(5-2)14-19)25-15-21-11-12-22(16-24(21)41-25)45-18-28(33,34)43-30(37,38)44-29(35,36)42-27(31,32)17-40-26(39)6-3/h6,10-16H,3-5,7-9,17-18H2,1-2H3.
What are the key properties of [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
[2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate has a molecular weight of 670.62 g/mol, XLogP of 9.55, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate is sourced from PubChem (CID 146390894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).