2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

C28H23BrClN3O3 — CID 126285178

About 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126285178) has the molecular formula C28H23BrClN3O3 and a molecular weight of 564.87 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126285178
• Molecular Formula: C28H23BrClN3O3
• Molecular Weight: 564.87 g/mol
• Exact Mass: 563.06
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC(C)(C)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C28H23BrClN3O3/c1-28(2,3)16-35-25-18(12-19(30)14-21(25)29)15-31-33-26(24-13-17-8-4-7-11-23(17)36-24)32-22-10-6-5-9-20(22)27(33)34/h4-15H,16H2,1-3H3
• InChIKey: HLZGJVILTBGPHR-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.87
LogP ≤ 5	7.53
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-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126285178) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.

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

The InChIKey is HLZGJVILTBGPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClN3O3/c1-28(2,3)16-35-25-18(12-19(30)14-21(25)29)15-31-33-26(24-13-17-8-4-7-11-23(17)36-24)32-22-10-6-5-9-20(22)27(33)34/h4-15H,16H2,1-3H3.

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 564.87 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).