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

C28H20N4O2 — CID 126286768

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

2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126286768) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286768
• Molecular Formula: C28H20N4O2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C28H20N4O2/c1-19-8-6-10-21(16-19)31-15-7-11-22(31)18-29-32-27(26-17-20-9-2-5-14-25(20)34-26)30-24-13-4-3-12-23(24)28(32)33/h2-18H,1H3
• InChIKey: BSKVOOYQYMBBKL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126286768) is 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is Cc1cccc(-n2cccc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1.

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

The InChIKey is BSKVOOYQYMBBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2/c1-19-8-6-10-21(16-19)31-15-7-11-22(31)18-29-32-27(26-17-20-9-2-5-14-25(20)34-26)30-24-13-4-3-12-23(24)28(32)33/h2-18H,1H3.

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

2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 444.49 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).