2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one

C26H20IN3O4 — CID 126304808

About 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126304808) has the molecular formula C26H20IN3O4 and a molecular weight of 565.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126304808
• Molecular Formula: C26H20IN3O4
• Molecular Weight: 565.37 g/mol
• Exact Mass: 565.05
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OC
• InChI: InChI=1S/C26H20IN3O4/c1-3-33-22-13-16(12-19(27)24(22)32-2)15-28-30-25(23-14-17-8-4-7-11-21(17)34-23)29-20-10-6-5-9-18(20)26(30)31/h4-15H,3H2,1-2H3
• InChIKey: NLNSJGBWYRYIFR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.37
LogP ≤ 5	5.70
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-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126304808) is 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OC.

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

The InChIKey is NLNSJGBWYRYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20IN3O4/c1-3-33-22-13-16(12-19(27)24(22)32-2)15-28-30-25(23-14-17-8-4-7-11-21(17)34-23)29-20-10-6-5-9-18(20)26(30)31/h4-15H,3H2,1-2H3.

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

2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 565.37 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126304808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).