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

C31H32N4O7 — CID 126284068

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

propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126284068) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126284068
• Molecular Formula: C31H32N4O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(=O)OC(C)C)cc1C(C)C
• InChI: InChI=1S/C31H32N4O7/c1-18(2)23-15-24(20(5)14-27(23)40-6)30-33-25-12-8-7-11-22(25)31(37)34(30)32-16-21-10-9-13-26(35(38)39)29(21)41-17-28(36)42-19(3)4/h7-16,18-19H,17H2,1-6H3
• InChIKey: BSQXTRZOWWTECP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (CID 126284068) is propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(=O)OC(C)C)cc1C(C)C.

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

The InChIKey is BSQXTRZOWWTECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-18(2)23-15-24(20(5)14-27(23)40-6)30-33-25-12-8-7-11-22(25)31(37)34(30)32-16-21-10-9-13-26(35(38)39)29(21)41-17-28(36)42-19(3)4/h7-16,18-19H,17H2,1-6H3.

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

propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 572.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126284068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).