4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile

C29H18N4O4 — CID 126303834

About 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile

4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile (PubChem CID 126303834) has the molecular formula C29H18N4O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile
• PubChem CID: 126303834
• Molecular Formula: C29H18N4O4
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.13
• IUPAC Name: 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(C#N)cc4)o3)cc12
• InChI: InChI=1S/C29H18N4O4/c1-35-25-7-4-8-26-22(25)15-27(37-26)28-32-23-6-3-2-5-21(23)29(34)33(28)31-17-20-13-14-24(36-20)19-11-9-18(16-30)10-12-19/h2-15,17H,1H3
• InChIKey: UWMDVZFGQDPWGE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 106.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile?

The IUPAC name of 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile (CID 126303834) is 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile.

What is the SMILES notation for 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile?

The canonical SMILES for 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4ccc(C#N)cc4)o3)cc12.

What is the InChIKey of 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile?

The InChIKey is UWMDVZFGQDPWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4O4/c1-35-25-7-4-8-26-22(25)15-27(37-26)28-32-23-6-3-2-5-21(23)29(34)33(28)31-17-20-13-14-24(36-20)19-11-9-18(16-30)10-12-19/h2-15,17H,1H3.

What are the key properties of 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile?

4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile has a molecular weight of 486.49 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126303834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).