[4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid

C33H37F2O11PS2 — CID 170447573

About [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid

[4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid (PubChem CID 170447573) has the molecular formula C33H37F2O11PS2 and a molecular weight of 742.75 g/mol. Its IUPAC name is [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid
• PubChem CID: 170447573
• Molecular Formula: C33H37F2O11PS2
• Molecular Weight: 742.75 g/mol
• Exact Mass: 742.15
• IUPAC Name: [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid
• SMILES: COC(=O)C(C)(C)CC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4sc(C(=O)CC(C)(C)P(=O)(O)O)cc4c3F)c(OC)cc2s1
• InChI: InChI=1S/C33H37F2O11PS2/c1-32(2,31(38)44-7)15-19(36)25-11-17-23(48-25)13-21(42-5)29(27(17)34)45-9-8-10-46-30-22(43-6)14-24-18(28(30)35)12-26(49-24)20(37)16-33(3,4)47(39,40)41/h11-14H,8-10,15-16H2,1-7H3,(H2,39,40,41)
• InChIKey: GISJUKPGHPCGAT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.75
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid?

The IUPAC name of [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid (CID 170447573) is [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid.

What is the SMILES notation for [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid?

The canonical SMILES for [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid is COC(=O)C(C)(C)CC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4sc(C(=O)CC(C)(C)P(=O)(O)O)cc4c3F)c(OC)cc2s1.

What is the InChIKey of [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid?

The InChIKey is GISJUKPGHPCGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2O11PS2/c1-32(2,31(38)44-7)15-19(36)25-11-17-23(48-25)13-21(42-5)29(27(17)34)45-9-8-10-46-30-22(43-6)14-24-18(28(30)35)12-26(49-24)20(37)16-33(3,4)47(39,40)41/h11-14H,8-10,15-16H2,1-7H3,(H2,39,40,41).

What are the key properties of [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid?

[4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid has a molecular weight of 742.75 g/mol, XLogP of 7.56, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 170447573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).