(6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone

C17H11Br3O4 — CID 52952471

IUPAC(6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCCc1cc2c(C(=O)c3cc(Br)c(O)c(Br)c3)cc(Br)c(O)c2o1
InChIInChI=1S/C17H11Br3O4/c1-2-8-5-10-9(6-13(20)16(23)17(10)24-8)14(21)7-3-11(18)15(22)12(19)4-7/h3-6,22-23H,2H2,1H3
InChIKeyFIFWKTSDYCQKQO-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.92
Rot. Bonds3

About (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone

(6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (PubChem CID 52952471) has the molecular formula C17H11Br3O4 and a molecular weight of 518.98 g/mol. Its IUPAC name is (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
PubChem CID52952471
Molecular FormulaC17H11Br3O4
Molecular Weight518.98 g/mol
Exact Mass515.82
IUPAC Name(6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCCc1cc2c(C(=O)c3cc(Br)c(O)c(Br)c3)cc(Br)c(O)c2o1
InChIInChI=1S/C17H11Br3O4/c1-2-8-5-10-9(6-13(20)16(23)17(10)24-8)14(21)7-3-11(18)15(22)12(19)4-7/h3-6,22-23H,2H2,1H3
InChIKeyFIFWKTSDYCQKQO-UHFFFAOYSA-N
XLogP5.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The IUPAC name of (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (CID 52952471) is (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.
What is the SMILES notation for (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The canonical SMILES for (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is CCc1cc2c(C(=O)c3cc(Br)c(O)c(Br)c3)cc(Br)c(O)c2o1.
What is the InChIKey of (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The InChIKey is FIFWKTSDYCQKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br3O4/c1-2-8-5-10-9(6-13(20)16(23)17(10)24-8)14(21)7-3-11(18)15(22)12(19)4-7/h3-6,22-23H,2H2,1H3.
What are the key properties of (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
(6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone has a molecular weight of 518.98 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-ethyl-7-hydroxy-1-benzofuran-4-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is sourced from PubChem (CID 52952471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).