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

C17H12Br2O3 — CID 2333

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

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

Benzarone
CID 255968
Benziodarone
CID 6237
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
CID 74769
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
CID 96670
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide
CID 448660
(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
(3,5-Dibromo-4-methoxyphenyl)(2-ethylbenzofuran-3-yl)methanone
CID 44421473
3-Bromophenyl 5-hydroxybenzo[b]furan-3-yl ketone
CID 674264
(2-Ethylbenzofuran-3-yl)(4-hydroxy-3,5-dimethylphenyl)methanone
CID 11369883
2,6-Dibromo-4-((2-ethylbenzofuran-3-yl)(hydroxy)methyl)phenol
CID 44421472

Frequently Asked Questions

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