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

C14H8Br6O2 — CID 22134115

IUPAC1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
SMILESCC(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C14H8Br6O2/c1-6(21-9-4-2-7(15)11(17)13(9)19)22-10-5-3-8(16)12(18)14(10)20/h2-6H,1H3
InChIKeyIXWZVJGXCJYNTQ-UHFFFAOYSA-N
MW687.64 g/mol
LogP8.07
Rot. Bonds4

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

1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene (PubChem CID 22134115) has the molecular formula C14H8Br6O2 and a molecular weight of 687.64 g/mol. Its IUPAC name is 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
PubChem CID22134115
Molecular FormulaC14H8Br6O2
Molecular Weight687.64 g/mol
Exact Mass681.56
IUPAC Name1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene
SMILESCC(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C14H8Br6O2/c1-6(21-9-4-2-7(15)11(17)13(9)19)22-10-5-3-8(16)12(18)14(10)20/h2-6H,1H3
InChIKeyIXWZVJGXCJYNTQ-UHFFFAOYSA-N
XLogP8.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.64
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
The IUPAC name of 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene (CID 22134115) is 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene.
What is the SMILES notation for 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
The canonical SMILES for 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene is CC(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
The InChIKey is IXWZVJGXCJYNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br6O2/c1-6(21-9-4-2-7(15)11(17)13(9)19)22-10-5-3-8(16)12(18)14(10)20/h2-6H,1H3.
What are the key properties of 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene?
1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene has a molecular weight of 687.64 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-[1-(2,3,4-tribromophenoxy)ethoxy]benzene is sourced from PubChem (CID 22134115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).