N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide

C31H28N2O4 — CID 5114854

About N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide

N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide (PubChem CID 5114854) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
• PubChem CID: 5114854
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C)cc2C)c1
• InChI: InChI=1S/C31H28N2O4/c1-20-14-15-27(21(2)18-20)32(29(34)23-10-4-11-24(19-23)37-3)16-7-17-33-30(35)25-12-5-8-22-9-6-13-26(28(22)25)31(33)36/h4-6,8-15,18-19H,7,16-17H2,1-3H3
• InChIKey: PPRQPFZFJUXBPT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.80
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 N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide?

The IUPAC name of N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide (CID 5114854) is N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide is COc1cccc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccc(C)cc2C)c1.

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

The InChIKey is PPRQPFZFJUXBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-20-14-15-27(21(2)18-20)32(29(34)23-10-4-11-24(19-23)37-3)16-7-17-33-30(35)25-12-5-8-22-9-6-13-26(28(22)25)31(33)36/h4-6,8-15,18-19H,7,16-17H2,1-3H3.

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

N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide has a molecular weight of 492.58 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide is sourced from PubChem (CID 5114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).