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

C17H12Br2O3 — CID 155539625

IUPAC(2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(Br)c(O)c1Br
InChIInChI=1S/C17H12Br2O3/c1-2-12-14(9-5-3-4-6-13(9)22-12)16(20)10-7-8-11(18)17(21)15(10)19/h3-8,21H,2H2,1H3
InChIKeyYRKLGGCBKIKQIQ-UHFFFAOYSA-N
MW424.09 g/mol
LogP5.46
Rot. Bonds3

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

(2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (PubChem CID 155539625) has the molecular formula C17H12Br2O3 and a molecular weight of 424.09 g/mol. Its IUPAC name is (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
PubChem CID155539625
Molecular FormulaC17H12Br2O3
Molecular Weight424.09 g/mol
Exact Mass421.92
IUPAC Name(2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(Br)c(O)c1Br
InChIInChI=1S/C17H12Br2O3/c1-2-12-14(9-5-3-4-6-13(9)22-12)16(20)10-7-8-11(18)17(21)15(10)19/h3-8,21H,2H2,1H3
InChIKeyYRKLGGCBKIKQIQ-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-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (CID 155539625) is (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is CCc1oc2ccccc2c1C(=O)c1ccc(Br)c(O)c1Br.
What is the InChIKey of (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The InChIKey is YRKLGGCBKIKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O3/c1-2-12-14(9-5-3-4-6-13(9)22-12)16(20)10-7-8-11(18)17(21)15(10)19/h3-8,21H,2H2,1H3.
What are the key properties of (2,4-dibromo-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
(2,4-dibromo-3-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-3-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 155539625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).