3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

C25H20N4O8 — CID 126366237

About 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126366237) has the molecular formula C25H20N4O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126366237
• Molecular Formula: C25H20N4O8
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.13
• IUPAC Name: 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H20N4O8/c1-2-36-21-12-16(13-26-28-23(30)18-8-3-4-9-19(18)27-25(28)33)11-20(29(34)35)22(21)37-14-15-6-5-7-17(10-15)24(31)32/h3-13H,2,14H2,1H3,(H,27,33)(H,31,32)
• InChIKey: RDJWKKNWPQHSLZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (CID 126366237) is 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

The InChIKey is RDJWKKNWPQHSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O8/c1-2-36-21-12-16(13-26-28-23(30)18-8-3-4-9-19(18)27-25(28)33)11-20(29(34)35)22(21)37-14-15-6-5-7-17(10-15)24(31)32/h3-13H,2,14H2,1H3,(H,27,33)(H,31,32).

What are the key properties of 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?

3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 504.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).