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

C28H28F6O3S — CID 146390874

IUPAC[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
InChIInChI=1S/C28H28F6O3S/c1-4-6-7-8-18-9-12-21(22(13-18)27(29,30)31)24-14-19-10-11-20(15-23(19)37-24)38-17-26(3,28(32,33)34)16-36-25(35)5-2/h5,9-15H,2,4,6-8,16-17H2,1,3H3
InChIKeyRFECZHRELJSGQH-UHFFFAOYSA-N
MW558.58 g/mol
LogP9.24
Rot. Bonds11

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

[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate (PubChem CID 146390874) has the molecular formula C28H28F6O3S and a molecular weight of 558.58 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-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-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate
PubChem CID146390874
Molecular FormulaC28H28F6O3S
Molecular Weight558.58 g/mol
Exact Mass558.17
IUPAC Name[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
InChIInChI=1S/C28H28F6O3S/c1-4-6-7-8-18-9-12-21(22(13-18)27(29,30)31)24-14-19-10-11-20(15-23(19)37-24)38-17-26(3,28(32,33)34)16-36-25(35)5-2/h5,9-15H,2,4,6-8,16-17H2,1,3H3
InChIKeyRFECZHRELJSGQH-UHFFFAOYSA-N
XLogP9.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 59.24
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-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-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate (CID 146390874) is [3,3,3-trifluoro-2-methyl-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-methyl-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-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate is C=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate?
The InChIKey is RFECZHRELJSGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O3S/c1-4-6-7-8-18-9-12-21(22(13-18)27(29,30)31)24-14-19-10-11-20(15-23(19)37-24)38-17-26(3,28(32,33)34)16-36-25(35)5-2/h5,9-15H,2,4,6-8,16-17H2,1,3H3.
What are the key properties of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate?
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate has a molecular weight of 558.58 g/mol, XLogP of 9.24, 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-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146390874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).