3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol

C12H5Br5O3 — CID 20847463

IUPAC3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol
SMILESOc1ccc(Oc2c(O)cc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12H5Br5O3/c13-4-3-6(19)12(11(17)8(4)14)20-7-2-1-5(18)9(15)10(7)16/h1-3,18-19H
InChIKeyWIQAOJHXJZOEBT-UHFFFAOYSA-N
MW596.69 g/mol
LogP6.70
Rot. Bonds2

About 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol

3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol (PubChem CID 20847463) has the molecular formula C12H5Br5O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol.

Molecular Properties

Compound Name3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol
PubChem CID20847463
Molecular FormulaC12H5Br5O3
Molecular Weight596.69 g/mol
Exact Mass591.62
IUPAC Name3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol
SMILESOc1ccc(Oc2c(O)cc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12H5Br5O3/c13-4-3-6(19)12(11(17)8(4)14)20-7-2-1-5(18)9(15)10(7)16/h1-3,18-19H
InChIKeyWIQAOJHXJZOEBT-UHFFFAOYSA-N
XLogP6.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4-tribromophenol;4,5,6-tris(2,3,4-tribromophenoxy)triazine
CID 87839841
3,5-dibromo-2-(2,4-dibromophenoxy)benzene-1,4-diol
CID 102140384
2,4-dibromo-3-(2,4-dibromophenoxy)phenol
CID 139597677
2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
CID 157176103
3,5-dibromo-2-(2,3,5-tribromophenoxy)phenol
CID 102102664
1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169433966
1,2,3,5-tetrabromo-4-(2,5-dibromophenoxy)benzene
CID 86208455
1,2,3-tribromo-4-(3,4,6-tribromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxybenzene
CID 169441227
4,5,6-tris(2,3,4-tribromophenoxy)triazine
CID 22182121
2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol
CID 102420969
1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene
CID 71362095
2-bromo-4-methoxy-3-methylphenol
CID 54571766

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol?
The IUPAC name of 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol (CID 20847463) is 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol.
What is the SMILES notation for 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol?
The canonical SMILES for 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol is Oc1ccc(Oc2c(O)cc(Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol?
The InChIKey is WIQAOJHXJZOEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br5O3/c13-4-3-6(19)12(11(17)8(4)14)20-7-2-1-5(18)9(15)10(7)16/h1-3,18-19H.
What are the key properties of 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol?
3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol has a molecular weight of 596.69 g/mol, XLogP of 6.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tribromo-2-(2,3-dibromo-4-hydroxyphenoxy)phenol is sourced from PubChem (CID 20847463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).