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

C29H29N5O6 — CID 126302597

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

2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (PubChem CID 126302597) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• PubChem CID: 126302597
• Molecular Formula: C29H29N5O6
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(N)=O)cc1C(C)C
• InChI: InChI=1S/C29H29N5O6/c1-5-39-25-13-18(4)22(14-21(25)17(2)3)28-32-23-11-7-6-10-20(23)29(36)33(28)31-15-19-9-8-12-24(34(37)38)27(19)40-16-26(30)35/h6-15,17H,5,16H2,1-4H3,(H2,30,35)
• InChIKey: IEEIPUQKSRJYET-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 151.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.55
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-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

The IUPAC name of 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (CID 126302597) is 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

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

The canonical SMILES for 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCC(N)=O)cc1C(C)C.

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

The InChIKey is IEEIPUQKSRJYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-5-39-25-13-18(4)22(14-21(25)17(2)3)28-32-23-11-7-6-10-20(23)29(36)33(28)31-15-19-9-8-12-24(34(37)38)27(19)40-16-26(30)35/h6-15,17H,5,16H2,1-4H3,(H2,30,35).

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

2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide has a molecular weight of 543.58 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is sourced from PubChem (CID 126302597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).