1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one

C20H26O4 — CID 11359446

IUPAC1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2oc(C(=O)C(C)(C)C)c(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C20H26O4/c1-19(2,3)16(21)11-14-13-10-12(23-7)8-9-15(13)24-17(14)18(22)20(4,5)6/h8-10H,11H2,1-7H3
InChIKeyTUJXYQHCVMIEHH-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.83
Rot. Bonds4

About 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one

1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 11359446) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
PubChem CID11359446
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2oc(C(=O)C(C)(C)C)c(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C20H26O4/c1-19(2,3)16(21)11-14-13-10-12(23-7)8-9-15(13)24-17(14)18(22)20(4,5)6/h8-10H,11H2,1-7H3
InChIKeyTUJXYQHCVMIEHH-UHFFFAOYSA-N
XLogP4.83
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one (CID 11359446) is 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one is COc1ccc2oc(C(=O)C(C)(C)C)c(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
The InChIKey is TUJXYQHCVMIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(2,3)16(21)11-14-13-10-12(23-7)8-9-15(13)24-17(14)18(22)20(4,5)6/h8-10H,11H2,1-7H3.
What are the key properties of 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one?
1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 330.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 11359446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).