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

C17H11Br3O3 — CID 71512091

IUPAC(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCCc1oc2ccc(Br)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H11Br3O3/c1-2-13-15(10-7-9(18)3-4-14(10)23-13)16(21)8-5-11(19)17(22)12(20)6-8/h3-7,22H,2H2,1H3
InChIKeyLADPRMDWOQVROD-UHFFFAOYSA-N
MW502.98 g/mol
LogP6.22
Rot. Bonds3

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

(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (PubChem CID 71512091) has the molecular formula C17H11Br3O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
PubChem CID71512091
Molecular FormulaC17H11Br3O3
Molecular Weight502.98 g/mol
Exact Mass499.83
IUPAC Name(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
SMILESCCc1oc2ccc(Br)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H11Br3O3/c1-2-13-15(10-7-9(18)3-4-14(10)23-13)16(21)8-5-11(19)17(22)12(20)6-8/h3-7,22H,2H2,1H3
InChIKeyLADPRMDWOQVROD-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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Related Compounds

(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CID 169442050
(5-bromo-2-ethyl-1-benzofuran-3-yl)-pyridin-4-ylmethanone
CID 21489269
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
CID 175473718
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
CID 167562014
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
CID 170394311
(3,5-dibromo-4-hydroxyphenyl)-[(4Z,5E)-2-ethyl-4-ethylidene-5-prop-2-enylidenefuran-3-yl]methanone
CID 143152515
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-propylsulfonylphenyl)-1-benzofuran-6-sulfonamide
CID 10218960

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The IUPAC name of (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone (CID 71512091) is (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone.
What is the SMILES notation for (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The canonical SMILES for (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is CCc1oc2ccc(Br)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
The InChIKey is LADPRMDWOQVROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br3O3/c1-2-13-15(10-7-9(18)3-4-14(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 (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone?
(5-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 (5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone is sourced from PubChem (CID 71512091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).