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

C28H24ClN3O3 — CID 126294151

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294151) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294151
• Molecular Formula: C28H24ClN3O3
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.15
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC(C)(C)COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C28H24ClN3O3/c1-28(2,3)17-34-21-8-6-7-18(13-21)16-30-32-26(31-23-10-5-4-9-22(23)27(32)33)25-15-19-14-20(29)11-12-24(19)35-25/h4-16H,17H2,1-3H3
• InChIKey: BNEZKSCDDFPRMK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	6.77
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-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126294151) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1.

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

The InChIKey is BNEZKSCDDFPRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-28(2,3)17-34-21-8-6-7-18(13-21)16-30-32-26(31-23-10-5-4-9-22(23)27(32)33)25-15-19-14-20(29)11-12-24(19)35-25/h4-16H,17H2,1-3H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 485.97 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).