[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate

C29H28N4O6 — CID 126292959

About [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate

[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate (PubChem CID 126292959) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
• PubChem CID: 126292959
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OC(C)=O)cc1C(C)C
• InChI: InChI=1S/C29H28N4O6/c1-6-38-26-14-18(4)23(15-22(26)17(2)3)28-31-24-12-8-7-11-21(24)29(35)32(28)30-16-20-10-9-13-25(33(36)37)27(20)39-19(5)34/h7-17H,6H2,1-5H3
• InChIKey: ZUAKVACZBHDRQR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.61
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

The IUPAC name of [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate (CID 126292959) is [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate.

What is the SMILES notation for [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

The canonical SMILES for [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OC(C)=O)cc1C(C)C.

What is the InChIKey of [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

The InChIKey is ZUAKVACZBHDRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-6-38-26-14-18(4)23(15-22(26)17(2)3)28-31-24-12-8-7-11-21(24)29(35)32(28)30-16-20-10-9-13-25(33(36)37)27(20)39-19(5)34/h7-17H,6H2,1-5H3.

What are the key properties of [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate has a molecular weight of 528.57 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate is sourced from PubChem (CID 126292959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).