2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C32H27N5O6 — CID 126406267

About 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126406267) has the molecular formula C32H27N5O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126406267
• Molecular Formula: C32H27N5O6
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C32H27N5O6/c1-3-42-28-18-22(17-27(37(40)41)30(28)43-20-29(38)34-24-15-13-21(2)14-16-24)19-33-36-31(23-9-5-4-6-10-23)35-26-12-8-7-11-25(26)32(36)39/h4-19H,3,20H2,1-2H3,(H,34,38)
• InChIKey: BYNDPOFQBSRYCM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126406267) is 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is BYNDPOFQBSRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O6/c1-3-42-28-18-22(17-27(37(40)41)30(28)43-20-29(38)34-24-15-13-21(2)14-16-24)19-33-36-31(23-9-5-4-6-10-23)35-26-12-8-7-11-25(26)32(36)39/h4-19H,3,20H2,1-2H3,(H,34,38).

What are the key properties of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 577.60 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126406267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).