(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone

C18H14Br2O8 — CID 155723305

IUPAC(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
SMILESCOc1c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc2c1O
InChIInChI=1S/C18H14Br2O8/c1-27-18-15(25)14(24)11-10(9(2-3-21)28-17(11)16(18)26)12(22)6-4-7(19)13(23)8(20)5-6/h4-5,21,23-26H,2-3H2,1H3
InChIKeyADLLLXLRHMQPTC-UHFFFAOYSA-N
MW518.11 g/mol
LogP3.55
Rot. Bonds5

About (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone

(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone (PubChem CID 155723305) has the molecular formula C18H14Br2O8 and a molecular weight of 518.11 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
PubChem CID155723305
Molecular FormulaC18H14Br2O8
Molecular Weight518.11 g/mol
Exact Mass515.91
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
SMILESCOc1c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc2c1O
InChIInChI=1S/C18H14Br2O8/c1-27-18-15(25)14(24)11-10(9(2-3-21)28-17(11)16(18)26)12(22)6-4-7(19)13(23)8(20)5-6/h4-5,21,23-26H,2-3H2,1H3
InChIKeyADLLLXLRHMQPTC-UHFFFAOYSA-N
XLogP3.55
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.11
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

CID 155723364
CID 155723364
CID 155723306
CID 155723306
CID 155723396
CID 155723396
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
CID 162387133
CID 162387133
(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
CID 155723378
CID 155723378
(2-ethyl-7-hydroxy-6-methoxy-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 24880187
CID 155723329
CID 155723329
(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
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone (CID 155723305) is (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone is COc1c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc2c1O.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?
The InChIKey is ADLLLXLRHMQPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O8/c1-27-18-15(25)14(24)11-10(9(2-3-21)28-17(11)16(18)26)12(22)6-4-7(19)13(23)8(20)5-6/h4-5,21,23-26H,2-3H2,1H3.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone?
(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone has a molecular weight of 518.11 g/mol, XLogP of 3.55, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 155723305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).