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

C25H17ClIN3O4 — CID 126287592

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126287592) has the molecular formula C25H17ClIN3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126287592
• Molecular Formula: C25H17ClIN3O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.00
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OC
• InChI: InChI=1S/C25H17ClIN3O4/c1-32-21-10-14(9-18(27)23(21)33-2)13-28-30-24(29-19-6-4-3-5-17(19)25(30)31)22-12-15-11-16(26)7-8-20(15)34-22/h3-13H,1-2H3
• InChIKey: MIWCCXAINMPTRF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126287592) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OC.

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

The InChIKey is MIWCCXAINMPTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClIN3O4/c1-32-21-10-14(9-18(27)23(21)33-2)13-28-30-24(29-19-6-4-3-5-17(19)25(30)31)22-12-15-11-16(26)7-8-20(15)34-22/h3-13H,1-2H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 585.79 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).