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

C34H22BrN3O3 — CID 126312148

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126312148) has the molecular formula C34H22BrN3O3 and a molecular weight of 600.47 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126312148
• Molecular Formula: C34H22BrN3O3
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.08
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2cccc3ccccc23)cc1
• InChI: InChI=1S/C34H22BrN3O3/c35-26-14-17-31-25(18-26)19-32(41-31)33-37-30-11-4-3-10-29(30)34(39)38(33)36-20-22-12-15-27(16-13-22)40-21-24-8-5-7-23-6-1-2-9-28(23)24/h1-20H,21H2
• InChIKey: ORVHCEXIUGJTNG-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	8.19
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-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126312148) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(OCc2cccc3ccccc23)cc1.

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

The InChIKey is ORVHCEXIUGJTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BrN3O3/c35-26-14-17-31-25(18-26)19-32(41-31)33-37-30-11-4-3-10-29(30)34(39)38(33)36-20-22-12-15-27(16-13-22)40-21-24-8-5-7-23-6-1-2-9-28(23)24/h1-20H,21H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 600.47 g/mol, XLogP of 8.19, 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-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126312148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).