4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid

C29H28F4O8S2 — CID 166928839

About 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid

4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid (PubChem CID 166928839) has the molecular formula C29H28F4O8S2 and a molecular weight of 644.66 g/mol. Its IUPAC name is 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
• PubChem CID: 166928839
• Molecular Formula: C29H28F4O8S2
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.12
• IUPAC Name: 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
• SMILES: COc1cc2sc(C(F)(F)CCC(=O)O)cc2cc1OCCCOc1cc2sc(C(F)(F)CCC(=O)O)cc2cc1OC
• InChI: InChI=1S/C29H28F4O8S2/c1-38-18-10-16-12-24(28(30,31)6-4-26(34)35)43-23(16)15-21(18)41-9-3-8-40-20-11-17-13-25(29(32,33)7-5-27(36)37)42-22(17)14-19(20)39-2/h10-15H,3-9H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: UNETXDCVTLUECW-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?

The IUPAC name of 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid (CID 166928839) is 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid.

What is the SMILES notation for 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?

The canonical SMILES for 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid is COc1cc2sc(C(F)(F)CCC(=O)O)cc2cc1OCCCOc1cc2sc(C(F)(F)CCC(=O)O)cc2cc1OC.

What is the InChIKey of 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?

The InChIKey is UNETXDCVTLUECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O8S2/c1-38-18-10-16-12-24(28(30,31)6-4-26(34)35)43-23(16)15-21(18)41-9-3-8-40-20-11-17-13-25(29(32,33)7-5-27(36)37)42-22(17)14-19(20)39-2/h10-15H,3-9H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?

4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid has a molecular weight of 644.66 g/mol, XLogP of 7.89, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid is sourced from PubChem (CID 166928839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).