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

C17H14Br2O3 — CID 158208246

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.[H][H]
InChIInChI=1S/C17H12Br2O3.H2/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;/h3-8,21H,2H2,1H3;1H
InChIKeyGBTHJIKXWGVMIV-UHFFFAOYSA-N
MW426.10 g/mol
LogP5.70
Rot. Bonds3

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

(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen (PubChem CID 158208246) has the molecular formula C17H14Br2O3 and a molecular weight of 426.10 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
PubChem CID158208246
Molecular FormulaC17H14Br2O3
Molecular Weight426.10 g/mol
Exact Mass423.93
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.[H][H]
InChIInChI=1S/C17H12Br2O3.H2/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;/h3-8,21H,2H2,1H3;1H
InChIKeyGBTHJIKXWGVMIV-UHFFFAOYSA-N
XLogP5.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.10
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CID 169442050
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 63498188
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
CID 175473718
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
CID 170394311
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 103219720
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-5-hydroxy-1-benzofuran-3-yl)methanone;(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-6-methyl-1-benzofuran-3-yl)methanone;(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone;(4-hydroxy-3,5-diiodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone;(4-hydroxy-3,5-diiodophenyl)-[2-(2-methylpropyl)-1-benzofuran-3-yl]methanone;(4-hydroxy-3-iodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 159924231
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
CID 167562014
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
CID 10602323

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen (CID 158208246) is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen is CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.[H][H].
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen?
The InChIKey is GBTHJIKXWGVMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O3.H2/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9;/h3-8,21H,2H2,1H3;1H.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen?
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen has a molecular weight of 426.10 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen is sourced from PubChem (CID 158208246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).