2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one

C25H16ClN3O4 — CID 126289730

About 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one (PubChem CID 126289730) has the molecular formula C25H16ClN3O4 and a molecular weight of 457.87 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one
• PubChem CID: 126289730
• Molecular Formula: C25H16ClN3O4
• Molecular Weight: 457.87 g/mol
• Exact Mass: 457.08
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H16ClN3O4/c26-17-6-8-20-16(12-17)13-23(33-20)24-28-19-4-2-1-3-18(19)25(30)29(24)27-14-15-5-7-21-22(11-15)32-10-9-31-21/h1-8,11-14H,9-10H2
• InChIKey: QZNZUKKDZZCGAG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one (CID 126289730) is 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one?

The InChIKey is QZNZUKKDZZCGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O4/c26-17-6-8-20-16(12-17)13-23(33-20)24-28-19-4-2-1-3-18(19)25(30)29(24)27-14-15-5-7-21-22(11-15)32-10-9-31-21/h1-8,11-14H,9-10H2.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one?

2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one has a molecular weight of 457.87 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one is sourced from PubChem (CID 126289730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).