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Benzbromarone

C17H12Br2O3 — CID 2333

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O3/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
InChIKeyWHQCHUCQKNIQEC-UHFFFAOYSA-N
MW424.09 g/mol
LogP5.46
Rot. Bonds3

About Benzbromarone

Benzbromarone (PubChem CID 2333) has the molecular formula C17H12Br2O3 and a molecular weight of 424.09 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound NameBenzbromarone
PubChem CID2333
Molecular FormulaC17H12Br2O3
Molecular Weight424.09 g/mol
Exact Mass421.92
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O3/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
InChIKeyWHQCHUCQKNIQEC-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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Related Compounds

Benziodarone
CID 6237
(2-Butylbenzofuran-3-yl)(4-hydroxy-3-iodophenyl)methanone
CID 13455774
7-Bromo-2-(4-hydroxy-phenyl)-benzofuran-5-ol
CID 10286352
6-Hydroxybenzbromarone
CID 10320994
3-Bromophenyl 5-hydroxybenzo[b]furan-3-yl ketone
CID 674264
(2-Ethylbenzofuran-3-yl)(4-hydroxy-3,5-dimethylphenyl)methanone
CID 11369883

Frequently Asked Questions

What is the IUPAC name of Benzbromarone?
The IUPAC name of Benzbromarone (CID 2333) is (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for Benzbromarone?
The canonical SMILES for Benzbromarone is CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of Benzbromarone?
The InChIKey is WHQCHUCQKNIQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O3/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.
What are the key properties of Benzbromarone?
Benzbromarone 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 Benzbromarone is sourced from PubChem (CID 2333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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