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

C29H22N4O4 — CID 126291792

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126291792) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126291792
• Molecular Formula: C29H22N4O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.16
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1ccc(-n2cccc2C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H22N4O4/c1-35-21-14-12-19(13-15-21)32-16-6-7-20(32)18-30-33-28(31-24-9-4-3-8-22(24)29(33)34)27-17-23-25(36-2)10-5-11-26(23)37-27/h3-18H,1-2H3
• InChIKey: WLWZDRCJEYISQL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 83.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126291792) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is COc1ccc(-n2cccc2C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is WLWZDRCJEYISQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4/c1-35-21-14-12-19(13-15-21)32-16-6-7-20(32)18-30-33-28(31-24-9-4-3-8-22(24)29(33)34)27-17-23-25(36-2)10-5-11-26(23)37-27/h3-18H,1-2H3.

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 490.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126291792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).