[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

C30H29F9O5S — CID 146390744

IUPAC[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C30H29F9O5S/c1-3-5-6-7-19-8-11-22(23(16-19)29(35,36)37)25-17-20-9-10-21(18-24(20)42-25)45-15-13-28(33,34)44-30(38,39)43-27(31,32)12-14-41-26(40)4-2/h4,8-11,16-18H,2-3,5-7,12-15H2,1H3
InChIKeyWSFNWEUWJAVOSN-UHFFFAOYSA-N
MW672.61 g/mol
LogP10.22
Rot. Bonds17

About [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (PubChem CID 146390744) has the molecular formula C30H29F9O5S and a molecular weight of 672.61 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
PubChem CID146390744
Molecular FormulaC30H29F9O5S
Molecular Weight672.61 g/mol
Exact Mass672.16
IUPAC Name[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C30H29F9O5S/c1-3-5-6-7-19-8-11-22(23(16-19)29(35,36)37)25-17-20-9-10-21(18-24(20)42-25)45-15-13-28(33,34)44-30(38,39)43-27(31,32)12-14-41-26(40)4-2/h4,8-11,16-18H,2-3,5-7,12-15H2,1H3
InChIKeyWSFNWEUWJAVOSN-UHFFFAOYSA-N
XLogP10.22
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 510.22
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-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The IUPAC name of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (CID 146390744) is [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The InChIKey is WSFNWEUWJAVOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F9O5S/c1-3-5-6-7-19-8-11-22(23(16-19)29(35,36)37)25-17-20-9-10-21(18-24(20)42-25)45-15-13-28(33,34)44-30(38,39)43-27(31,32)12-14-41-26(40)4-2/h4,8-11,16-18H,2-3,5-7,12-15H2,1H3.
What are the key properties of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate has a molecular weight of 672.61 g/mol, XLogP of 10.22, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is sourced from PubChem (CID 146390744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).