5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid

C24H18N2O6 — CID 26478655

About 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 26478655) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 26478655
• Molecular Formula: C24H18N2O6
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.12
• IUPAC Name: 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1C
• InChI: InChI=1S/C24H18N2O6/c1-13-3-4-19(7-14(13)2)26-22(27)18(12-25)11-20-5-6-21(32-20)15-8-16(23(28)29)10-17(9-15)24(30)31/h3-11H,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b18-11-
• InChIKey: IMIQOKFGGXKBPX-WQRHYEAKSA-N
• XLogP: 4.51
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 26478655) is 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid is Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1C.

What is the InChIKey of 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is IMIQOKFGGXKBPX-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-13-3-4-19(7-14(13)2)26-22(27)18(12-25)11-20-5-6-21(32-20)15-8-16(23(28)29)10-17(9-15)24(30)31/h3-11H,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b18-11-.

What are the key properties of 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 430.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 26478655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).