3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C25H16BrClN4O5 — CID 126284548

About 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126284548) has the molecular formula C25H16BrClN4O5 and a molecular weight of 567.78 g/mol. Its IUPAC name is 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126284548
• Molecular Formula: C25H16BrClN4O5
• Molecular Weight: 567.78 g/mol
• Exact Mass: 566.00
• IUPAC Name: 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16BrClN4O5/c1-2-35-23-15(9-16(26)12-20(23)31(33)34)13-28-30-24(29-19-6-4-3-5-18(19)25(30)32)22-11-14-10-17(27)7-8-21(14)36-22/h3-13H,2H2,1H3
• InChIKey: DTAOTPAWJAHTLT-UHFFFAOYSA-N
• XLogP: 6.41
• 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	567.78
LogP ≤ 5	6.41
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126284548) is 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

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

What is the InChIKey of 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is DTAOTPAWJAHTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClN4O5/c1-2-35-23-15(9-16(26)12-20(23)31(33)34)13-28-30-24(29-19-6-4-3-5-18(19)25(30)32)22-11-14-10-17(27)7-8-21(14)36-22/h3-13H,2H2,1H3.

What are the key properties of 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 567.78 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126284548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).