[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate

C31H16Br6O7 — CID 169438137

IUPAC[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC(=O)c2cc(Br)c(OC(=O)c3cc(Br)c(O)c(Br)c3)c(Br)c2)c(Br)c1
InChIInChI=1S/C31H16Br6O7/c1-2-23-25(16-5-3-4-6-24(16)42-23)26(38)13-7-19(34)28(20(35)8-13)43-31(41)15-11-21(36)29(22(37)12-15)44-30(40)14-9-17(32)27(39)18(33)10-14/h3-12,39H,2H2,1H3
InChIKeyOEPAQQOVJXNEEE-UHFFFAOYSA-N
MW979.89 g/mol
LogP10.95
Rot. Bonds7

About [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate

[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate (PubChem CID 169438137) has the molecular formula C31H16Br6O7 and a molecular weight of 979.89 g/mol. Its IUPAC name is [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
PubChem CID169438137
Molecular FormulaC31H16Br6O7
Molecular Weight979.89 g/mol
Exact Mass973.60
IUPAC Name[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC(=O)c2cc(Br)c(OC(=O)c3cc(Br)c(O)c(Br)c3)c(Br)c2)c(Br)c1
InChIInChI=1S/C31H16Br6O7/c1-2-23-25(16-5-3-4-6-24(16)42-23)26(38)13-7-19(34)28(20(35)8-13)43-31(41)15-11-21(36)29(22(37)12-15)44-30(40)14-9-17(32)27(39)18(33)10-14/h3-12,39H,2H2,1H3
InChIKeyOEPAQQOVJXNEEE-UHFFFAOYSA-N
XLogP10.95
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.89
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate with MolForge

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Related Compounds

(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-5-hydroxy-1-benzofuran-6-yl] benzoate
CID 157451259
(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-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 63498188
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
CID 175473718
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
CID 170394311
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
CID 10602323
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 103219720
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate?
The IUPAC name of [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate (CID 169438137) is [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate.
What is the SMILES notation for [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate?
The canonical SMILES for [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate is CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC(=O)c2cc(Br)c(OC(=O)c3cc(Br)c(O)c(Br)c3)c(Br)c2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate?
The InChIKey is OEPAQQOVJXNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16Br6O7/c1-2-23-25(16-5-3-4-6-24(16)42-23)26(38)13-7-19(34)28(20(35)8-13)43-31(41)15-11-21(36)29(22(37)12-15)44-30(40)14-9-17(32)27(39)18(33)10-14/h3-12,39H,2H2,1H3.
What are the key properties of [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate?
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate has a molecular weight of 979.89 g/mol, XLogP of 10.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate is sourced from PubChem (CID 169438137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).