1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene

C12H2Cl8O — CID 6453470

IUPAC1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene
SMILESClc1cc(Oc2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H2Cl8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H
InChIKeyIXZVOZCULZBCDY-UHFFFAOYSA-N
MW445.77 g/mol
LogP8.71
Rot. Bonds2

About 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene

1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene (PubChem CID 6453470) has the molecular formula C12H2Cl8O and a molecular weight of 445.77 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene
PubChem CID6453470
Molecular FormulaC12H2Cl8O
Molecular Weight445.77 g/mol
Exact Mass441.76
IUPAC Name1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene
SMILESClc1cc(Oc2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H2Cl8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H
InChIKeyIXZVOZCULZBCDY-UHFFFAOYSA-N
XLogP8.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.77
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene?
The IUPAC name of 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene (CID 6453470) is 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene.
What is the SMILES notation for 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene?
The canonical SMILES for 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene is Clc1cc(Oc2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene?
The InChIKey is IXZVOZCULZBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H.
What are the key properties of 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene?
1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene has a molecular weight of 445.77 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenoxy)benzene is sourced from PubChem (CID 6453470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).