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

C26H16Br2N4O5 — CID 126288813

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126288813) has the molecular formula C26H16Br2N4O5 and a molecular weight of 624.25 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126288813
• Molecular Formula: C26H16Br2N4O5
• Molecular Weight: 624.25 g/mol
• Exact Mass: 621.95
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H16Br2N4O5/c1-2-9-36-24-19(28)10-15(11-21(24)32(34)35)14-29-31-25(30-20-6-4-3-5-18(20)26(31)33)23-13-16-12-17(27)7-8-22(16)37-23/h2-8,10-14H,1,9H2
• InChIKey: PDXXLIKADOUTDS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126288813) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is PDXXLIKADOUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2N4O5/c1-2-9-36-24-19(28)10-15(11-21(24)32(34)35)14-29-31-25(30-20-6-4-3-5-18(20)26(31)33)23-13-16-12-17(27)7-8-22(16)37-23/h2-8,10-14H,1,9H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 624.25 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126288813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).