2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene

C20H11Br9O3 — CID 157176103

IUPAC2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
SMILESCC(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br.Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C14H8Br6O2.C6H3Br3O/c1-6(21-9-4-2-7(15)11(17)13(9)19)22-10-5-3-8(16)12(18)14(10)20;7-3-1-2-4(10)6(9)5(3)8/h2-6H,1H3;1-2,10H
InChIKeyAOAFEYDHSGCFRS-UHFFFAOYSA-N
MW1018.44 g/mol
LogP11.75
Rot. Bonds4

About 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene

2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene (PubChem CID 157176103) has the molecular formula C20H11Br9O3 and a molecular weight of 1018.44 g/mol. Its IUPAC name is 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene.

Molecular Properties

Compound Name2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
PubChem CID157176103
Molecular FormulaC20H11Br9O3
Molecular Weight1018.44 g/mol
Exact Mass1009.34
IUPAC Name2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
SMILESCC(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br.Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C14H8Br6O2.C6H3Br3O/c1-6(21-9-4-2-7(15)11(17)13(9)19)22-10-5-3-8(16)12(18)14(10)20;7-3-1-2-4(10)6(9)5(3)8/h2-6H,1H3;1-2,10H
InChIKeyAOAFEYDHSGCFRS-UHFFFAOYSA-N
XLogP11.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.44
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
The IUPAC name of 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene (CID 157176103) is 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene.
What is the SMILES notation for 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
The canonical SMILES for 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene is CC(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br.Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
The InChIKey is AOAFEYDHSGCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br6O2.C6H3Br3O/c1-6(21-9-4-2-7(15)11(17)13(9)19)22-10-5-3-8(16)12(18)14(10)20;7-3-1-2-4(10)6(9)5(3)8/h2-6H,1H3;1-2,10H.
What are the key properties of 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene has a molecular weight of 1018.44 g/mol, XLogP of 11.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromophenol;1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene is sourced from PubChem (CID 157176103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).