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

C34H21BrClN3O3 — CID 126296135

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126296135) has the molecular formula C34H21BrClN3O3 and a molecular weight of 634.92 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126296135
• Molecular Formula: C34H21BrClN3O3
• Molecular Weight: 634.92 g/mol
• Exact Mass: 633.05
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1c(OCc2ccccc2Cl)ccc2ccccc12
• InChI: InChI=1S/C34H21BrClN3O3/c35-24-14-16-30-23(17-24)18-32(42-30)33-38-29-12-6-4-10-26(29)34(40)39(33)37-19-27-25-9-3-1-7-21(25)13-15-31(27)41-20-22-8-2-5-11-28(22)36/h1-19H,20H2
• InChIKey: QARZZCWILYGZQT-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.92
LogP ≤ 5	8.84
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-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126296135) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1c(OCc2ccccc2Cl)ccc2ccccc12.

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

The InChIKey is QARZZCWILYGZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrClN3O3/c35-24-14-16-30-23(17-24)18-32(42-30)33-38-29-12-6-4-10-26(29)34(40)39(33)37-19-27-25-9-3-1-7-21(25)13-15-31(27)41-20-22-8-2-5-11-28(22)36/h1-19H,20H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 634.92 g/mol, XLogP of 8.84, 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-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).