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

C25H17BrClN3O4 — CID 137089892

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

3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 137089892) has the molecular formula C25H17BrClN3O4 and a molecular weight of 538.79 g/mol. Its IUPAC name is 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 137089892
• Molecular Formula: C25H17BrClN3O4
• Molecular Weight: 538.79 g/mol
• Exact Mass: 537.01
• IUPAC Name: 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)c1O
• InChI: InChI=1S/C25H17BrClN3O4/c1-2-33-21-10-14(9-18(26)23(21)31)13-28-30-24(29-19-6-4-3-5-17(19)25(30)32)22-12-15-11-16(27)7-8-20(15)34-22/h3-13,31H,2H2,1H3
• InChIKey: XHMHOOVWMAQELO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 137089892) is 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)c1O.

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

The InChIKey is XHMHOOVWMAQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O4/c1-2-33-21-10-14(9-18(26)23(21)31)13-28-30-24(29-19-6-4-3-5-17(19)25(30)32)22-12-15-11-16(27)7-8-20(15)34-22/h3-13,31H,2H2,1H3.

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

3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 538.79 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 137089892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).