3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C25H27FN2O5 — CID 144996610

About 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 144996610) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 144996610
• Molecular Formula: C25H27FN2O5
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19
• IUPAC Name: 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc(CCC(=O)O)c3)nc2OCC(C)C)c1
• InChI: InChI=1S/C25H27FN2O5/c1-16(2)14-33-25-24(21-12-19(31-3)8-9-22(21)26)27-13-18(28-25)15-32-20-6-4-5-17(11-20)7-10-23(29)30/h4-6,8-9,11-13,16H,7,10,14-15H2,1-3H3,(H,29,30)
• InChIKey: ZOXJBPVWASQOMF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 144996610) is 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc(CCC(=O)O)c3)nc2OCC(C)C)c1.

What is the InChIKey of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is ZOXJBPVWASQOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-16(2)14-33-25-24(21-12-19(31-3)8-9-22(21)26)27-13-18(28-25)15-32-20-6-4-5-17(11-20)7-10-23(29)30/h4-6,8-9,11-13,16H,7,10,14-15H2,1-3H3,(H,29,30).

What are the key properties of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 454.50 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144996610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).