6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide

C28H29NO5 — CID 71963768

About 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide

6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide (PubChem CID 71963768) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide.

Molecular Properties

• Compound Name: 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide
• PubChem CID: 71963768
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide
• SMILES: COc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)Nc1cccc3ccccc13)C(=O)OC2
• InChI: InChI=1S/C28H29NO5/c1-17(13-15-24(30)29-23-11-7-9-19-8-5-6-10-20(19)23)12-14-21-26(32-3)18(2)22-16-34-28(31)25(22)27(21)33-4/h5-12H,13-16H2,1-4H3,(H,29,30)
• InChIKey: QLMMYTUAJNAIDE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide?

The IUPAC name of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide (CID 71963768) is 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide.

What is the SMILES notation for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide?

The canonical SMILES for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide is COc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)Nc1cccc3ccccc13)C(=O)OC2.

What is the InChIKey of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide?

The InChIKey is QLMMYTUAJNAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-17(13-15-24(30)29-23-11-7-9-19-8-5-6-10-20(19)23)12-14-21-26(32-3)18(2)22-16-34-28(31)25(22)27(21)33-4/h5-12H,13-16H2,1-4H3,(H,29,30).

What are the key properties of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide?

6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide has a molecular weight of 459.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide is sourced from PubChem (CID 71963768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).