2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C26H15BrN4O5 — CID 126296286

About 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126296286) has the molecular formula C26H15BrN4O5 and a molecular weight of 543.33 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126296286
• Molecular Formula: C26H15BrN4O5
• Molecular Weight: 543.33 g/mol
• Exact Mass: 542.02
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C#CCOc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H15BrN4O5/c1-2-11-35-24-19(27)12-16(13-21(24)31(33)34)15-28-30-25(23-14-17-7-3-6-10-22(17)36-23)29-20-9-5-4-8-18(20)26(30)32/h1,3-10,12-15H,11H2
• InChIKey: QYEGULMGWMKOJV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126296286) is 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is QYEGULMGWMKOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrN4O5/c1-2-11-35-24-19(27)12-16(13-21(24)31(33)34)15-28-30-25(23-14-17-7-3-6-10-22(17)36-23)29-20-9-5-4-8-18(20)26(30)32/h1,3-10,12-15H,11H2.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 543.33 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).