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

C17H11Br3O3 — CID 71512090

IUPAC(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCCc1oc2cc(Br)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H11Br3O3/c1-2-13-15(10-4-3-9(18)7-14(10)23-13)16(21)8-5-11(19)17(22)12(20)6-8/h3-7,22H,2H2,1H3
InChIKeyPIVIICCHNAFGEI-UHFFFAOYSA-N
MW502.98 g/mol
LogP6.22
Rot. Bonds3

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

(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (PubChem CID 71512090) has the molecular formula C17H11Br3O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
PubChem CID71512090
Molecular FormulaC17H11Br3O3
Molecular Weight502.98 g/mol
Exact Mass499.83
IUPAC Name(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCCc1oc2cc(Br)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H11Br3O3/c1-2-13-15(10-4-3-9(18)7-14(10)23-13)16(21)8-5-11(19)17(22)12(20)6-8/h3-7,22H,2H2,1H3
InChIKeyPIVIICCHNAFGEI-UHFFFAOYSA-N
XLogP6.22
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The IUPAC name of (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (CID 71512090) is (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.
What is the SMILES notation for (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The canonical SMILES for (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is CCc1oc2cc(Br)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The InChIKey is PIVIICCHNAFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br3O3/c1-2-13-15(10-4-3-9(18)7-14(10)23-13)16(21)8-5-11(19)17(22)12(20)6-8/h3-7,22H,2H2,1H3.
What are the key properties of (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone has a molecular weight of 502.98 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is sourced from PubChem (CID 71512090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).