N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide

C29H23N3O7 — CID 3520660

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide (PubChem CID 3520660) has the molecular formula C29H23N3O7 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide
• PubChem CID: 3520660
• Molecular Formula: C29H23N3O7
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide
• SMILES: COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H23N3O7/c1-38-24-14-4-2-12-22(24)30(26(33)18-39-25-15-5-3-13-23(25)32(36)37)16-17-31-28(34)20-10-6-8-19-9-7-11-21(27(19)20)29(31)35/h2-15H,16-18H2,1H3
• InChIKey: YDGUJMMHQJKVDF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 119.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide?

The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide (CID 3520660) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide.

What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide?

The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide is COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)COc1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide?

The InChIKey is YDGUJMMHQJKVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O7/c1-38-24-14-4-2-12-22(24)30(26(33)18-39-25-15-5-3-13-23(25)32(36)37)16-17-31-28(34)20-10-6-8-19-9-7-11-21(27(19)20)29(31)35/h2-15H,16-18H2,1H3.

What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide?

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 525.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 3520660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).