2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C26H30O7 — CID 67467326

About 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate

2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 67467326) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
• PubChem CID: 67467326
• Molecular Formula: C26H30O7
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
• SMILES: COc1ccc(-c2cccc3c2COC3=O)c(OCC2(C(=O)OCC(C)C)CCC2)c1OC
• InChI: InChI=1S/C26H30O7/c1-16(2)13-32-25(28)26(11-6-12-26)15-33-22-18(9-10-21(29-3)23(22)30-4)17-7-5-8-19-20(17)14-31-24(19)27/h5,7-10,16H,6,11-15H2,1-4H3
• InChIKey: TVACKAGTLFEGBN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The IUPAC name of 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 67467326) is 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is COc1ccc(-c2cccc3c2COC3=O)c(OCC2(C(=O)OCC(C)C)CCC2)c1OC.

What is the InChIKey of 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The InChIKey is TVACKAGTLFEGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-16(2)13-32-25(28)26(11-6-12-26)15-33-22-18(9-10-21(29-3)23(22)30-4)17-7-5-8-19-20(17)14-31-24(19)27/h5,7-10,16H,6,11-15H2,1-4H3.

What are the key properties of 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67467326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).