2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

C29H22N4O3 — CID 126294083

About 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126294083) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294083
• Molecular Formula: C29H22N4O3
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccccc3C)cc12
• InChI: InChI=1S/C29H22N4O3/c1-19-9-3-6-13-24(19)32-16-8-10-20(32)18-30-33-28(31-23-12-5-4-11-21(23)29(33)34)27-17-22-25(35-2)14-7-15-26(22)36-27/h3-18H,1-2H3
• InChIKey: ATYLKZKJLIHINB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126294083) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccn3-c3ccccc3C)cc12.

What is the InChIKey of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?

The InChIKey is ATYLKZKJLIHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-19-9-3-6-13-24(19)32-16-8-10-20(32)18-30-33-28(31-23-12-5-4-11-21(23)29(33)34)27-17-22-25(35-2)14-7-15-26(22)36-27/h3-18H,1-2H3.

What are the key properties of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 474.52 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).