3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid

C24H23FO4S — CID 126589648

About 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid

3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 126589648) has the molecular formula C24H23FO4S and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 126589648
• Molecular Formula: C24H23FO4S
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.13
• IUPAC Name: 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2scc(COc3cccc(CCC(=O)O)c3)c2C2CC2)c1
• InChI: InChI=1S/C24H23FO4S/c1-28-18-8-9-21(25)20(12-18)24-23(16-6-7-16)17(14-30-24)13-29-19-4-2-3-15(11-19)5-10-22(26)27/h2-4,8-9,11-12,14,16H,5-7,10,13H2,1H3,(H,26,27)
• InChIKey: PGLKZBKVNSKKOW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid (CID 126589648) is 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2scc(COc3cccc(CCC(=O)O)c3)c2C2CC2)c1.

What is the InChIKey of 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?

The InChIKey is PGLKZBKVNSKKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO4S/c1-28-18-8-9-21(25)20(12-18)24-23(16-6-7-16)17(14-30-24)13-29-19-4-2-3-15(11-19)5-10-22(26)27/h2-4,8-9,11-12,14,16H,5-7,10,13H2,1H3,(H,26,27).

What are the key properties of 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?

3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 426.51 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 126589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).