3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C33H38N4O6 — CID 126284521

About 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126284521) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126284521
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(C)(C)C)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C33H38N4O6/c1-9-42-28-14-21(4)25(17-24(28)20(2)3)31-35-26-13-11-10-12-23(26)32(38)36(31)34-18-22-15-27(37(39)40)30(29(16-22)41-8)43-19-33(5,6)7/h10-18,20H,9,19H2,1-8H3
• InChIKey: DPLJFQNJNRLNQP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
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-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126284521) is 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(C)(C)C)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is DPLJFQNJNRLNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-9-42-28-14-21(4)25(17-24(28)20(2)3)31-35-26-13-11-10-12-23(26)32(38)36(31)34-18-22-15-27(37(39)40)30(29(16-22)41-8)43-19-33(5,6)7/h10-18,20H,9,19H2,1-8H3.

What are the key properties of 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 586.69 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126284521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).