[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate

C27H26F6O3S — CID 146390675

IUPAC[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
InChIInChI=1S/C27H26F6O3S/c1-3-5-6-7-17-8-11-21(22(12-17)27(31,32)33)24-13-18-9-10-20(14-23(18)36-24)37-16-19(26(28,29)30)15-35-25(34)4-2/h4,8-14,19H,2-3,5-7,15-16H2,1H3
InChIKeyHLWKKHOTFJPKLR-UHFFFAOYSA-N
MW544.56 g/mol
LogP8.85
Rot. Bonds11

About [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate (PubChem CID 146390675) has the molecular formula C27H26F6O3S and a molecular weight of 544.56 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate
PubChem CID146390675
Molecular FormulaC27H26F6O3S
Molecular Weight544.56 g/mol
Exact Mass544.15
IUPAC Name[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
InChIInChI=1S/C27H26F6O3S/c1-3-5-6-7-17-8-11-21(22(12-17)27(31,32)33)24-13-18-9-10-20(14-23(18)36-24)37-16-19(26(28,29)30)15-35-25(34)4-2/h4,8-14,19H,2-3,5-7,15-16H2,1H3
InChIKeyHLWKKHOTFJPKLR-UHFFFAOYSA-N
XLogP8.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate (CID 146390675) is [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate is C=CC(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate?
The InChIKey is HLWKKHOTFJPKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O3S/c1-3-5-6-7-17-8-11-21(22(12-17)27(31,32)33)24-13-18-9-10-20(14-23(18)36-24)37-16-19(26(28,29)30)15-35-25(34)4-2/h4,8-14,19H,2-3,5-7,15-16H2,1H3.
What are the key properties of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate?
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate has a molecular weight of 544.56 g/mol, XLogP of 8.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146390675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).