3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid

C22H16N2O5 — CID 3291567

About 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 3291567) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 3291567
• Molecular Formula: C22H16N2O5
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.11
• IUPAC Name: 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
• SMILES: C=CCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(C)=C(C#N)C1=O
• InChI: InChI=1S/C22H16N2O5/c1-3-9-24-20(25)17(13(2)18(12-23)21(24)26)11-16-7-8-19(29-16)14-5-4-6-15(10-14)22(27)28/h3-8,10-11H,1,9H2,2H3,(H,27,28)
• InChIKey: FEBJJTNJFPRXSW-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid (CID 3291567) is 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid is C=CCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(C)=C(C#N)C1=O.

What is the InChIKey of 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid?

The InChIKey is FEBJJTNJFPRXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-3-9-24-20(25)17(13(2)18(12-23)21(24)26)11-16-7-8-19(29-16)14-5-4-6-15(10-14)22(27)28/h3-8,10-11H,1,9H2,2H3,(H,27,28).

What are the key properties of 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid?

3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 388.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3291567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).