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

C28H24N2O4 — CID 4148265

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

N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide (PubChem CID 4148265) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
• PubChem CID: 4148265
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
• SMILES: Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)c(C)c1
• InChI: InChI=1S/C28H24N2O4/c1-18-12-13-23(19(2)17-18)29(28(33)24-11-5-16-34-24)14-6-15-30-26(31)21-9-3-7-20-8-4-10-22(25(20)21)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3
• InChIKey: ZQMGCVPSPFTDRF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.38
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]furan-2-carboxamide?

The IUPAC name of N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide (CID 4148265) is N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide is Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)c(C)c1.

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

The InChIKey is ZQMGCVPSPFTDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-18-12-13-23(19(2)17-18)29(28(33)24-11-5-16-34-24)14-6-15-30-26(31)21-9-3-7-20-8-4-10-22(25(20)21)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3.

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

N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.38, 6 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]furan-2-carboxamide is sourced from PubChem (CID 4148265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).