1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one

C13H12Br2O3 — CID 79415328

IUPAC1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
SMILESCOc1cc(Br)c2oc(C(=O)C(C)C)cc2c1Br
InChIInChI=1S/C13H12Br2O3/c1-6(2)12(16)10-4-7-11(15)9(17-3)5-8(14)13(7)18-10/h4-6H,1-3H3
InChIKeyTWXAEYVEPLNHIK-UHFFFAOYSA-N
MW376.04 g/mol
LogP4.81
Rot. Bonds3

About 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one

1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one (PubChem CID 79415328) has the molecular formula C13H12Br2O3 and a molecular weight of 376.04 g/mol. Its IUPAC name is 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
PubChem CID79415328
Molecular FormulaC13H12Br2O3
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
SMILESCOc1cc(Br)c2oc(C(=O)C(C)C)cc2c1Br
InChIInChI=1S/C13H12Br2O3/c1-6(2)12(16)10-4-7-11(15)9(17-3)5-8(14)13(7)18-10/h4-6H,1-3H3
InChIKeyTWXAEYVEPLNHIK-UHFFFAOYSA-N
XLogP4.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one (CID 79415328) is 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one is COc1cc(Br)c2oc(C(=O)C(C)C)cc2c1Br.
What is the InChIKey of 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one?
The InChIKey is TWXAEYVEPLNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2O3/c1-6(2)12(16)10-4-7-11(15)9(17-3)5-8(14)13(7)18-10/h4-6H,1-3H3.
What are the key properties of 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one?
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one has a molecular weight of 376.04 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 79415328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).