5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid

C16H11F2NO5 — CID 22320569

IUPAC5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid
SMILESCN1C(=O)C(Cc2ccc(F)c(F)c2)C(=O)c2cc(C(=O)O)oc21
InChIInChI=1S/C16H11F2NO5/c1-19-14(21)8(4-7-2-3-10(17)11(18)5-7)13(20)9-6-12(16(22)23)24-15(9)19/h2-3,5-6,8H,4H2,1H3,(H,22,23)
InChIKeyAAQIFURKSNBBIT-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.27
Rot. Bonds3

About 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid

5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22320569) has the molecular formula C16H11F2NO5 and a molecular weight of 335.26 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid
PubChem CID22320569
Molecular FormulaC16H11F2NO5
Molecular Weight335.26 g/mol
Exact Mass335.06
IUPAC Name5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid
SMILESCN1C(=O)C(Cc2ccc(F)c(F)c2)C(=O)c2cc(C(=O)O)oc21
InChIInChI=1S/C16H11F2NO5/c1-19-14(21)8(4-7-2-3-10(17)11(18)5-7)13(20)9-6-12(16(22)23)24-15(9)19/h2-3,5-6,8H,4H2,1H3,(H,22,23)
InChIKeyAAQIFURKSNBBIT-UHFFFAOYSA-N
XLogP2.27
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-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-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid (CID 22320569) is 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid is CN1C(=O)C(Cc2ccc(F)c(F)c2)C(=O)c2cc(C(=O)O)oc21.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is AAQIFURKSNBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO5/c1-19-14(21)8(4-7-2-3-10(17)11(18)5-7)13(20)9-6-12(16(22)23)24-15(9)19/h2-3,5-6,8H,4H2,1H3,(H,22,23).
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid?
5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 335.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-7-methyl-4,6-dioxofuro[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22320569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).