5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C24H23NO4 — CID 129027925

About 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027925) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
• PubChem CID: 129027925
• Molecular Formula: C24H23NO4
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.16
• IUPAC Name: 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
• SMILES: CCCCOc1cc(C)cc2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12
• InChI: InChI=1S/C24H23NO4/c1-4-5-10-28-21-12-14(2)11-18-22(21)17(24(26)27)13-19(25-18)23-15(3)16-8-6-7-9-20(16)29-23/h6-9,11-13H,4-5,10H2,1-3H3,(H,26,27)
• InChIKey: FPUAEKGLQTZNLO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

The IUPAC name of 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 129027925) is 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

What is the SMILES notation for 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

The canonical SMILES for 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is CCCCOc1cc(C)cc2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12.

What is the InChIKey of 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

The InChIKey is FPUAEKGLQTZNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-4-5-10-28-21-12-14(2)11-18-22(21)17(24(26)27)13-19(25-18)23-15(3)16-8-6-7-9-20(16)29-23/h6-9,11-13H,4-5,10H2,1-3H3,(H,26,27).

What are the key properties of 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).