[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

C29H25FIO3S+ — CID 169051270

About [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (PubChem CID 169051270) has the molecular formula C29H25FIO3S+ and a molecular weight of 599.49 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-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-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
• PubChem CID: 169051270
• Molecular Formula: C29H25FIO3S+
• Molecular Weight: 599.49 g/mol
• Exact Mass: 599.05
• IUPAC Name: [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
• SMILES: Cc1cc(-[s+]2ccc3cc(I)ccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccc(F)cc1
• InChI: InChI=1S/C29H25FIO3S/c1-19-15-25(35-14-12-22-17-24(31)9-10-26(22)35)16-20(2)28(19)33-18-27(32)34-29(3,4)13-11-21-5-7-23(30)8-6-21/h5-10,12,14-17H,18H2,1-4H3/q+1
• InChIKey: AHSKYTGXGXUAMS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.49
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(5-iodo-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-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (CID 169051270) is [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-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-(5-iodo-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-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is Cc1cc(-[s+]2ccc3cc(I)ccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccc(F)cc1.

What is the InChIKey of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?

The InChIKey is AHSKYTGXGXUAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FIO3S/c1-19-15-25(35-14-12-22-17-24(31)9-10-26(22)35)16-20(2)28(19)33-18-27(32)34-29(3,4)13-11-21-5-7-23(30)8-6-21/h5-10,12,14-17H,18H2,1-4H3/q+1.

What are the key properties of [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?

[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate has a molecular weight of 599.49 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 169051270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).