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

C17H17NO7 — CID 165489416

IUPAC5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccc(C=O)o2)cc(C(=O)O)c1=O
InChIInChI=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)
InChIKeyNVJGGHRCRXMKIY-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.96
Rot. Bonds5

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 Name5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
PubChem CID165489416
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccc(C=O)o2)cc(C(=O)O)c1=O
InChIInChI=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)
InChIKeyNVJGGHRCRXMKIY-UHFFFAOYSA-N
XLogP1.96
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).