4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol

C14H8Br2O4 — CID 118731481

IUPAC4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol
SMILESOc1cc(Br)c(-c2cc3c(Br)ccc(O)c3o2)cc1O
InChIInChI=1S/C14H8Br2O4/c15-8-1-2-10(17)14-7(8)4-13(20-14)6-3-11(18)12(19)5-9(6)16/h1-5,17-19H
InChIKeyLBUXEKBLVQTCHV-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.74
Rot. Bonds1

About 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol

4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol (PubChem CID 118731481) has the molecular formula C14H8Br2O4 and a molecular weight of 400.02 g/mol. Its IUPAC name is 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol
PubChem CID118731481
Molecular FormulaC14H8Br2O4
Molecular Weight400.02 g/mol
Exact Mass397.88
IUPAC Name4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol
SMILESOc1cc(Br)c(-c2cc3c(Br)ccc(O)c3o2)cc1O
InChIInChI=1S/C14H8Br2O4/c15-8-1-2-10(17)14-7(8)4-13(20-14)6-3-11(18)12(19)5-9(6)16/h1-5,17-19H
InChIKeyLBUXEKBLVQTCHV-UHFFFAOYSA-N
XLogP4.74
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
The IUPAC name of 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol (CID 118731481) is 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol is Oc1cc(Br)c(-c2cc3c(Br)ccc(O)c3o2)cc1O.
What is the InChIKey of 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
The InChIKey is LBUXEKBLVQTCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2O4/c15-8-1-2-10(17)14-7(8)4-13(20-14)6-3-11(18)12(19)5-9(6)16/h1-5,17-19H.
What are the key properties of 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol has a molecular weight of 400.02 g/mol, XLogP of 4.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol is sourced from PubChem (CID 118731481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).