2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one

C29H21BrN4O2 — CID 126297614

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126297614) has the molecular formula C29H21BrN4O2 and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126297614
• Molecular Formula: C29H21BrN4O2
• Molecular Weight: 537.42 g/mol
• Exact Mass: 536.08
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C29H21BrN4O2/c1-18-14-21(19(2)33(18)23-8-4-3-5-9-23)17-31-34-28(32-25-11-7-6-10-24(25)29(34)35)27-16-20-15-22(30)12-13-26(20)36-27/h3-17H,1-2H3
• InChIKey: COELQFMYVSBCCB-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126297614) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The InChIKey is COELQFMYVSBCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O2/c1-18-14-21(19(2)33(18)23-8-4-3-5-9-23)17-31-34-28(32-25-11-7-6-10-24(25)29(34)35)27-16-20-15-22(30)12-13-26(20)36-27/h3-17H,1-2H3.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 537.42 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).