4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide

C36H28N2O4 — CID 3617340

About 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide

4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide (PubChem CID 3617340) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide
• PubChem CID: 3617340
• Molecular Formula: C36H28N2O4
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.20
• IUPAC Name: 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide
• SMILES: Cc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(C(=O)c3ccccc3)cc2)c(C)c1
• InChI: InChI=1S/C36H28N2O4/c1-23-14-19-31(24(2)22-23)37(34(40)28-17-15-27(16-18-28)33(39)26-8-4-3-5-9-26)20-21-38-35(41)29-12-6-10-25-11-7-13-30(32(25)29)36(38)42/h3-19,22H,20-21H2,1-2H3
• InChIKey: HMTCPXFGYASLFC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide?

The IUPAC name of 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide (CID 3617340) is 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide.

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

The canonical SMILES for 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide is Cc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(C(=O)c3ccccc3)cc2)c(C)c1.

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

The InChIKey is HMTCPXFGYASLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4/c1-23-14-19-31(24(2)22-23)37(34(40)28-17-15-27(16-18-28)33(39)26-8-4-3-5-9-26)20-21-38-35(41)29-12-6-10-25-11-7-13-30(32(25)29)36(38)42/h3-19,22H,20-21H2,1-2H3.

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

4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide has a molecular weight of 552.63 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 3617340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).