[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate

C28H32F3NO3S — CID 155265497

About [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate

[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate (PubChem CID 155265497) has the molecular formula C28H32F3NO3S and a molecular weight of 519.63 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate
• PubChem CID: 155265497
• Molecular Formula: C28H32F3NO3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate
• SMILES: CC(C)C=CCC(C)(C)C(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F
• InChI: InChI=1S/C28H32F3NO3S/c1-19(2)8-6-12-26(3,4)25(33)34-17-27(5,28(29,30)31)18-36-22-11-10-20-14-23(35-24(20)15-22)21-9-7-13-32-16-21/h6-11,13-16,19H,12,17-18H2,1-5H3
• InChIKey: KIUJQFVUEZZPGT-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate?

The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate (CID 155265497) is [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate.

What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate?

The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate is CC(C)C=CCC(C)(C)C(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F.

What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate?

The InChIKey is KIUJQFVUEZZPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO3S/c1-19(2)8-6-12-26(3,4)25(33)34-17-27(5,28(29,30)31)18-36-22-11-10-20-14-23(35-24(20)15-22)21-9-7-13-32-16-21/h6-11,13-16,19H,12,17-18H2,1-5H3.

What are the key properties of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate?

[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate has a molecular weight of 519.63 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2,2,6-trimethylhept-4-enoate is sourced from PubChem (CID 155265497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).