[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

C31H28FO4S+ — CID 169051011

About [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (PubChem CID 169051011) has the molecular formula C31H28FO4S+ and a molecular weight of 515.63 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
• PubChem CID: 169051011
• Molecular Formula: C31H28FO4S+
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.17
• IUPAC Name: [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
• SMILES: CC(=O)c1cc2ccccc2[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)C#Cc2ccc(F)cc2)c(C)c1
• InChI: InChI=1S/C31H28FO4S/c1-20-16-26(37-27-9-7-6-8-24(27)18-28(37)22(3)33)17-21(2)30(20)35-19-29(34)36-31(4,5)15-14-23-10-12-25(32)13-11-23/h6-13,16-18H,19H2,1-5H3/q+1
• InChIKey: PNSGWRFESNMBQH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?

The IUPAC name of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (CID 169051011) is [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.

What is the SMILES notation for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?

The canonical SMILES for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is CC(=O)c1cc2ccccc2[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)C#Cc2ccc(F)cc2)c(C)c1.

What is the InChIKey of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?

The InChIKey is PNSGWRFESNMBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FO4S/c1-20-16-26(37-27-9-7-6-8-24(27)18-28(37)22(3)33)17-21(2)30(20)35-19-29(34)36-31(4,5)15-14-23-10-12-25(32)13-11-23/h6-13,16-18H,19H2,1-5H3/q+1.

What are the key properties of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?

[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate has a molecular weight of 515.63 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 169051011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).