2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one

C27H23N3O3 — CID 126290890

About 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one

2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126290890) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126290890
• Molecular Formula: C27H23N3O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.17
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)cc(C)cc3C)cc12
• InChI: InChI=1S/C27H23N3O3/c1-16-12-17(2)21(18(3)13-16)15-28-30-26(29-22-9-6-5-8-19(22)27(30)31)25-14-20-23(32-4)10-7-11-24(20)33-25/h5-15H,1-4H3
• InChIKey: VRUITRWGUFYPSE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one (CID 126290890) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(C)cc(C)cc3C)cc12.

What is the InChIKey of 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is VRUITRWGUFYPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-16-12-17(2)21(18(3)13-16)15-28-30-26(29-22-9-6-5-8-19(22)27(30)31)25-14-20-23(32-4)10-7-11-24(20)33-25/h5-15H,1-4H3.

What are the key properties of 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one?

2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 437.50 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126290890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).