[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate

C23H21F3O4S — CID 155004993

About [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate (PubChem CID 155004993) has the molecular formula C23H21F3O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate
• PubChem CID: 155004993
• Molecular Formula: C23H21F3O4S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.11
• IUPAC Name: [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)CSc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)oc2c1
• InChI: InChI=1S/C23H21F3O4S/c1-13(2)22(28)29-11-16(27)12-31-17-6-5-15-9-21(30-20(15)10-17)18-7-4-14(3)8-19(18)23(24,25)26/h4-10,16,27H,1,11-12H2,2-3H3
• InChIKey: JZMWGBZHVDMBRX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 59.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate (CID 155004993) is [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CSc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)oc2c1.

What is the InChIKey of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate?

The InChIKey is JZMWGBZHVDMBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S/c1-13(2)22(28)29-11-16(27)12-31-17-6-5-15-9-21(30-20(15)10-17)18-7-4-14(3)8-19(18)23(24,25)26/h4-10,16,27H,1,11-12H2,2-3H3.

What are the key properties of [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate?

[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate has a molecular weight of 450.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).