2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid

C25H14N2O6 — CID 126385016

About 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid

2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid (PubChem CID 126385016) has the molecular formula C25H14N2O6 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid
• PubChem CID: 126385016
• Molecular Formula: C25H14N2O6
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.09
• IUPAC Name: 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid
• SMILES: N#Cc1c(N=Cc2ccc(-c3ccccc3C(=O)O)o2)oc(-c2ccco2)c1-c1ccco1
• InChI: InChI=1S/C25H14N2O6/c26-13-18-22(20-7-3-11-30-20)23(21-8-4-12-31-21)33-24(18)27-14-15-9-10-19(32-15)16-5-1-2-6-17(16)25(28)29/h1-12,14H,(H,28,29)
• InChIKey: DLJZRIUVGZRYKL-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 126.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid (CID 126385016) is 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid is N#Cc1c(N=Cc2ccc(-c3ccccc3C(=O)O)o2)oc(-c2ccco2)c1-c1ccco1.

What is the InChIKey of 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid?

The InChIKey is DLJZRIUVGZRYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O6/c26-13-18-22(20-7-3-11-30-20)23(21-8-4-12-31-21)33-24(18)27-14-15-9-10-19(32-15)16-5-1-2-6-17(16)25(28)29/h1-12,14H,(H,28,29).

What are the key properties of 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid?

2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 438.40 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126385016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).