[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate

C29H33F3O4S — CID 146390995

About [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate (PubChem CID 146390995) has the molecular formula C29H33F3O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
• PubChem CID: 146390995
• Molecular Formula: C29H33F3O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F
• InChI: InChI=1S/C29H33F3O4S/c1-5-7-8-9-20-10-13-23(25(14-20)34-4)26-15-21-11-12-22(16-24(21)36-26)37-19-28(3,17-29(30,31)32)18-35-27(33)6-2/h6,10-16H,2,5,7-9,17-19H2,1,3-4H3
• InChIKey: LHVHCSCBPNYPGT-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 48.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate?

The IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate (CID 146390995) is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate.

What is the SMILES notation for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate?

The canonical SMILES for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate is C=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1)CC(F)(F)F.

What is the InChIKey of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate?

The InChIKey is LHVHCSCBPNYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O4S/c1-5-7-8-9-20-10-13-23(25(14-20)34-4)26-15-21-11-12-22(16-24(21)36-26)37-19-28(3,17-29(30,31)32)18-35-27(33)6-2/h6,10-16H,2,5,7-9,17-19H2,1,3-4H3.

What are the key properties of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate?

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate has a molecular weight of 534.64 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate is sourced from PubChem (CID 146390995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).