methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate

C28H21ClN4O8 — CID 126310510

About methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate

methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate (PubChem CID 126310510) has the molecular formula C28H21ClN4O8 and a molecular weight of 576.95 g/mol. Its IUPAC name is methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate
• PubChem CID: 126310510
• Molecular Formula: C28H21ClN4O8
• Molecular Weight: 576.95 g/mol
• Exact Mass: 576.10
• IUPAC Name: methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC
• InChI: InChI=1S/C28H21ClN4O8/c1-3-39-23-11-16(10-21(33(36)37)26(23)40-15-25(34)38-2)14-30-32-27(31-20-7-5-4-6-19(20)28(32)35)24-13-17-12-18(29)8-9-22(17)41-24/h4-14H,3,15H2,1-2H3
• InChIKey: LAEVCHUHYATBII-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 148.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate?

The IUPAC name of methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate (CID 126310510) is methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC.

What is the InChIKey of methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate?

The InChIKey is LAEVCHUHYATBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O8/c1-3-39-23-11-16(10-21(33(36)37)26(23)40-15-25(34)38-2)14-30-32-27(31-20-7-5-4-6-19(20)28(32)35)24-13-17-12-18(29)8-9-22(17)41-24/h4-14H,3,15H2,1-2H3.

What are the key properties of methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate?

methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate has a molecular weight of 576.95 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate is sourced from PubChem (CID 126310510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).