2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

C25H16Cl2N4O4 — CID 126291890

About 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126291890) has the molecular formula C25H16Cl2N4O4 and a molecular weight of 507.33 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126291890
• Molecular Formula: C25H16Cl2N4O4
• Molecular Weight: 507.33 g/mol
• Exact Mass: 506.05
• IUPAC Name: 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C25H16Cl2N4O4/c26-16-6-8-20-15(10-16)11-22(35-20)24-30-19-4-2-1-3-17(19)25(33)31(24)29-12-14-5-7-21(18(27)9-14)34-13-23(28)32/h1-12H,13H2,(H2,28,32)
• InChIKey: YGFOTJRVSMCYFX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126291890) is 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

What is the SMILES notation for 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The canonical SMILES for 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is NC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Cl.

What is the InChIKey of 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The InChIKey is YGFOTJRVSMCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O4/c26-16-6-8-20-15(10-16)11-22(35-20)24-30-19-4-2-1-3-17(19)25(33)31(24)29-12-14-5-7-21(18(27)9-14)34-13-23(28)32/h1-12H,13H2,(H2,28,32).

What are the key properties of 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 507.33 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126291890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).