2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide

C26H19N5O7 — CID 126313879

About 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide

2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide (PubChem CID 126313879) has the molecular formula C26H19N5O7 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide
• PubChem CID: 126313879
• Molecular Formula: C26H19N5O7
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC(N)=O)cc12
• InChI: InChI=1S/C26H19N5O7/c1-36-21-7-4-8-22-18(21)12-23(38-22)25-29-19-6-3-2-5-17(19)26(33)30(25)28-13-15-11-16(31(34)35)9-10-20(15)37-14-24(27)32/h2-13H,14H2,1H3,(H2,27,32)
• InChIKey: UWSNSVSYDANPKS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 165.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide (CID 126313879) is 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide.

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

The canonical SMILES for 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC(N)=O)cc12.

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

The InChIKey is UWSNSVSYDANPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O7/c1-36-21-7-4-8-22-18(21)12-23(38-22)25-29-19-6-3-2-5-17(19)26(33)30(25)28-13-15-11-16(31(34)35)9-10-20(15)37-14-24(27)32/h2-13H,14H2,1H3,(H2,27,32).

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

2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide has a molecular weight of 513.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetamide is sourced from PubChem (CID 126313879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).