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

C32H23N5O7 — CID 126301338

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

2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide (PubChem CID 126301338) has the molecular formula C32H23N5O7 and a molecular weight of 589.56 g/mol. Its IUPAC name is 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126301338
• Molecular Formula: C32H23N5O7
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.16
• IUPAC Name: 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)cc12
• InChI: InChI=1S/C32H23N5O7/c1-42-26-12-7-13-27-23(26)17-29(44-27)31-35-24-11-6-5-10-22(24)32(39)36(31)33-18-20-14-15-28(25(16-20)37(40)41)43-19-30(38)34-21-8-3-2-4-9-21/h2-18H,19H2,1H3,(H,34,38)
• InChIKey: DGIBVGBCAZDXBR-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	5.63
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-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide (CID 126301338) is 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)cc12.

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

The InChIKey is DGIBVGBCAZDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O7/c1-42-26-12-7-13-27-23(26)17-29(44-27)31-35-24-11-6-5-10-22(24)32(39)36(31)33-18-20-14-15-28(25(16-20)37(40)41)43-19-30(38)34-21-8-3-2-4-9-21/h2-18H,19H2,1H3,(H,34,38).

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

2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide has a molecular weight of 589.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126301338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).