4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one

C₃₅H₃₄FNO₆S — CID 158966272

About 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one

4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one (PubChem CID 158966272) has the molecular formula C₃₅H₃₄FNO₆S and a molecular weight of 615.72 g/mol. Its IUPAC name is 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one.

Molecular Properties

• Compound Name: 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one
• PubChem CID: 158966272
• Molecular Formula: C₃₅H₃₄FNO₆S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.21
• IUPAC Name: 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one
• SMILES: COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1
• InChI: InChI=1S/C35H34FNO6S/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23/h4-15,20,22,39H,16-19,21H2,1-3H3
• InChIKey: WCWABCWAMZPYST-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
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-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one?

The IUPAC name of 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one (CID 158966272) is 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one.

What is the SMILES notation for 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one?

The canonical SMILES for 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one is COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.

What is the InChIKey of 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one?

The InChIKey is WCWABCWAMZPYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FNO6S/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23/h4-15,20,22,39H,16-19,21H2,1-3H3.

What are the key properties of 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one?

4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one has a molecular weight of 615.72 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxy-1-[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]pentan-1-one is sourced from PubChem (CID 158966272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158966272 — identifiers, structure, computed properties (public domain)

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