5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

C17H17NO7 — CID 165489416

About 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 165489416) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
• PubChem CID: 165489416
• Molecular Formula: C17H17NO7
• Molecular Weight: 347.32 g/mol
• Exact Mass: 347.10
• IUPAC Name: 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Cn1cc(-c2ccc(C=O)o2)cc(C(=O)O)c1=O
• InChI: InChI=1S/C17H17NO7/c1-17(2,3)25-14(20)8-18-7-10(6-12(15(18)21)16(22)23)13-5-4-11(9-19)24-13/h4-7,9H,8H2,1-3H3,(H,22,23)
• InChIKey: NVJGGHRCRXMKIY-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.32
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The IUPAC name of 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (CID 165489416) is 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The canonical SMILES for 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is CC(C)(C)OC(=O)Cn1cc(-c2ccc(C=O)o2)cc(C(=O)O)c1=O.

What is the InChIKey of 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The InChIKey is NVJGGHRCRXMKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-17(2,3)25-14(20)8-18-7-10(6-12(15(18)21)16(22)23)13-5-4-11(9-19)24-13/h4-7,9H,8H2,1-3H3,(H,22,23).

What are the key properties of 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 347.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 165489416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).