[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate

C24H16Br2O6 — CID 157451259

IUPAC[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
SMILESCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C24H16Br2O6/c1-2-18-21(22(28)13-8-15(25)23(29)16(26)9-13)14-10-17(27)20(11-19(14)31-18)32-24(30)12-6-4-3-5-7-12/h3-11,27,29H,2H2,1H3
InChIKeyCQSDONGYSACBHD-UHFFFAOYSA-N
MW560.19 g/mol
LogP6.38
Rot. Bonds5

About [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate

[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate (PubChem CID 157451259) has the molecular formula C24H16Br2O6 and a molecular weight of 560.19 g/mol. Its IUPAC name is [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
PubChem CID157451259
Molecular FormulaC24H16Br2O6
Molecular Weight560.19 g/mol
Exact Mass557.93
IUPAC Name[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
SMILESCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C24H16Br2O6/c1-2-18-21(22(28)13-8-15(25)23(29)16(26)9-13)14-10-17(27)20(11-19(14)31-18)32-24(30)12-6-4-3-5-7-12/h3-11,27,29H,2H2,1H3
InChIKeyCQSDONGYSACBHD-UHFFFAOYSA-N
XLogP6.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.19
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-diaminobenzoyl)-5-hydroxy-2-pentyl-1-benzofuran-6-yl] benzoate
CID 153349782
(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
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
CID 175473718
[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate
CID 139569151
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
CID 170394311
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
CID 167562014
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate?
The IUPAC name of [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate (CID 157451259) is [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate is CCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate?
The InChIKey is CQSDONGYSACBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2O6/c1-2-18-21(22(28)13-8-15(25)23(29)16(26)9-13)14-10-17(27)20(11-19(14)31-18)32-24(30)12-6-4-3-5-7-12/h3-11,27,29H,2H2,1H3.
What are the key properties of [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate?
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate has a molecular weight of 560.19 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 157451259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).