N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide

C33H22N4O8 — CID 5126405

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide (PubChem CID 5126405) has the molecular formula C33H22N4O8 and a molecular weight of 602.56 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
• PubChem CID: 5126405
• Molecular Formula: C33H22N4O8
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C33H22N4O8/c38-31(22-18-24(36(41)42)20-25(19-22)37(43)44)34(23-12-14-27(15-13-23)45-26-8-2-1-3-9-26)16-17-35-32(39)28-10-4-6-21-7-5-11-29(30(21)28)33(35)40/h1-15,18-20H,16-17H2
• InChIKey: YFBPONGGXABHDP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 153.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide?

The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide (CID 5126405) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide.

What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide?

The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide is O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide?

The InChIKey is YFBPONGGXABHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O8/c38-31(22-18-24(36(41)42)20-25(19-22)37(43)44)34(23-12-14-27(15-13-23)45-26-8-2-1-3-9-26)16-17-35-32(39)28-10-4-6-21-7-5-11-29(30(21)28)33(35)40/h1-15,18-20H,16-17H2.

What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide?

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide has a molecular weight of 602.56 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 5126405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).