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

C24H23NO4 — CID 129027925

IUPAC5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCCCCOc1cc(C)cc2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12
InChIInChI=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)
InChIKeyFPUAEKGLQTZNLO-UHFFFAOYSA-N
MW389.45 g/mol
LogP6.14
Rot. Bonds6

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 Name5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID129027925
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name5-butoxy-7-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCCCCOc1cc(C)cc2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12
InChIInChI=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)
InChIKeyFPUAEKGLQTZNLO-UHFFFAOYSA-N
XLogP6.14
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).