(2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

C17H12Br2O3 — CID 155523944

IUPAC(2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1cc(O)c(Br)cc1Br
InChIInChI=1S/C17H12Br2O3/c1-2-14-16(9-5-3-4-6-15(9)22-14)17(21)10-7-13(20)12(19)8-11(10)18/h3-8,20H,2H2,1H3
InChIKeyLLUFUBWIUOFNCW-UHFFFAOYSA-N
MW424.09 g/mol
LogP5.46
Rot. Bonds3

About (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

(2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (PubChem CID 155523944) has the molecular formula C17H12Br2O3 and a molecular weight of 424.09 g/mol. Its IUPAC name is (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
PubChem CID155523944
Molecular FormulaC17H12Br2O3
Molecular Weight424.09 g/mol
Exact Mass421.92
IUPAC Name(2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1cc(O)c(Br)cc1Br
InChIInChI=1S/C17H12Br2O3/c1-2-14-16(9-5-3-4-6-15(9)22-14)17(21)10-7-13(20)12(19)8-11(10)18/h3-8,20H,2H2,1H3
InChIKeyLLUFUBWIUOFNCW-UHFFFAOYSA-N
XLogP5.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.09
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (CID 155523944) is (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is CCc1oc2ccccc2c1C(=O)c1cc(O)c(Br)cc1Br.
What is the InChIKey of (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The InChIKey is LLUFUBWIUOFNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O3/c1-2-14-16(9-5-3-4-6-15(9)22-14)17(21)10-7-13(20)12(19)8-11(10)18/h3-8,20H,2H2,1H3.
What are the key properties of (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
(2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone has a molecular weight of 424.09 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-5-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 155523944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).