pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate

C26H32O7 — CID 67465888

About pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate

pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67465888) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 67465888
• Molecular Formula: C26H32O7
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.21
• IUPAC Name: pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate
• SMILES: CCC(CC)OC(=O)C(C)(C)COc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC
• InChI: InChI=1S/C26H32O7/c1-7-16(8-2)33-25(28)26(3,4)15-32-22-18(12-13-21(29-5)23(22)30-6)17-10-9-11-19-20(17)14-31-24(19)27/h9-13,16H,7-8,14-15H2,1-6H3
• InChIKey: GDCKAEWUBXRBTA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate (CID 67465888) is pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate.

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

The canonical SMILES for pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate is CCC(CC)OC(=O)C(C)(C)COc1c(-c2cccc3c2COC3=O)ccc(OC)c1OC.

What is the InChIKey of pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate?

The InChIKey is GDCKAEWUBXRBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O7/c1-7-16(8-2)33-25(28)26(3,4)15-32-22-18(12-13-21(29-5)23(22)30-6)17-10-9-11-19-20(17)14-31-24(19)27/h9-13,16H,7-8,14-15H2,1-6H3.

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

pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 456.54 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl 3-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67465888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).