(4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone

C17H12Br2O5 — CID 1208250

IUPAC(4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3cc(Br)c(O)c(Br)c23)c1
InChIInChI=1S/C17H12Br2O5/c1-22-8-3-4-12(23-2)9(5-8)16(20)10-7-24-13-6-11(18)17(21)15(19)14(10)13/h3-7,21H,1-2H3
InChIKeyXQNBUHPDDQOICT-UHFFFAOYSA-N
MW456.09 g/mol
LogP4.91
Rot. Bonds4

About (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone

(4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone (PubChem CID 1208250) has the molecular formula C17H12Br2O5 and a molecular weight of 456.09 g/mol. Its IUPAC name is (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone
PubChem CID1208250
Molecular FormulaC17H12Br2O5
Molecular Weight456.09 g/mol
Exact Mass453.91
IUPAC Name(4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3cc(Br)c(O)c(Br)c23)c1
InChIInChI=1S/C17H12Br2O5/c1-22-8-3-4-12(23-2)9(5-8)16(20)10-7-24-13-6-11(18)17(21)15(19)14(10)13/h3-7,21H,1-2H3
InChIKeyXQNBUHPDDQOICT-UHFFFAOYSA-N
XLogP4.91
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.09
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone?
The IUPAC name of (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone (CID 1208250) is (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone?
The canonical SMILES for (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone is COc1ccc(OC)c(C(=O)c2coc3cc(Br)c(O)c(Br)c23)c1.
What is the InChIKey of (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone?
The InChIKey is XQNBUHPDDQOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O5/c1-22-8-3-4-12(23-2)9(5-8)16(20)10-7-24-13-6-11(18)17(21)15(19)14(10)13/h3-7,21H,1-2H3.
What are the key properties of (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone?
(4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone has a molecular weight of 456.09 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dibromo-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 1208250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).