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

C17H12Br2O4 — CID 52952363

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccc(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O4/c1-2-13-15(10-7-9(20)3-4-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
InChIKeyQWHPIJVTUFQZOL-UHFFFAOYSA-N
MW440.09 g/mol
LogP5.16
Rot. Bonds3

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

(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone (PubChem CID 52952363) has the molecular formula C17H12Br2O4 and a molecular weight of 440.09 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone
PubChem CID52952363
Molecular FormulaC17H12Br2O4
Molecular Weight440.09 g/mol
Exact Mass437.91
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccc(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O4/c1-2-13-15(10-7-9(20)3-4-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
InChIKeyQWHPIJVTUFQZOL-UHFFFAOYSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.09
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone (CID 52952363) is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone is CCc1oc2ccc(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone?
The InChIKey is QWHPIJVTUFQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O4/c1-2-13-15(10-7-9(20)3-4-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone?
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone has a molecular weight of 440.09 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 52952363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).