2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C30H19BrClN3O3 — CID 126295068

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126295068) has the molecular formula C30H19BrClN3O3 and a molecular weight of 584.86 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126295068
• Molecular Formula: C30H19BrClN3O3
• Molecular Weight: 584.86 g/mol
• Exact Mass: 583.03
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C30H19BrClN3O3/c31-22-12-13-27-21(15-22)16-28(38-27)29-34-26-11-4-2-9-24(26)30(36)35(29)33-17-19-6-5-8-23(14-19)37-18-20-7-1-3-10-25(20)32/h1-17H,18H2
• InChIKey: CUSUMNOHXWHGGL-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.86
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126295068) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc(OCc2ccccc2Cl)c1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is CUSUMNOHXWHGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrClN3O3/c31-22-12-13-27-21(15-22)16-28(38-27)29-34-26-11-4-2-9-24(26)30(36)35(29)33-17-19-6-5-8-23(14-19)37-18-20-7-1-3-10-25(20)32/h1-17H,18H2.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 584.86 g/mol, XLogP of 7.69, 6 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-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).