1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene

C14H4Cl10O — CID 21330802

IUPAC1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene
SMILESClc1ccccc1C(Cl)(Cl)OC(Cl)(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H4Cl10O/c15-6-4-2-1-3-5(6)13(21,22)25-14(23,24)7-8(16)10(18)12(20)11(19)9(7)17/h1-4H
InChIKeyLDUKZBDFCAWYLU-UHFFFAOYSA-N
MW542.72 g/mol
LogP9.50
Rot. Bonds4

About 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene

1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene (PubChem CID 21330802) has the molecular formula C14H4Cl10O and a molecular weight of 542.72 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene
PubChem CID21330802
Molecular FormulaC14H4Cl10O
Molecular Weight542.72 g/mol
Exact Mass537.71
IUPAC Name1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene
SMILESClc1ccccc1C(Cl)(Cl)OC(Cl)(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H4Cl10O/c15-6-4-2-1-3-5(6)13(21,22)25-14(23,24)7-8(16)10(18)12(20)11(19)9(7)17/h1-4H
InChIKeyLDUKZBDFCAWYLU-UHFFFAOYSA-N
XLogP9.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene (CID 21330802) is 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene is Clc1ccccc1C(Cl)(Cl)OC(Cl)(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene?
The InChIKey is LDUKZBDFCAWYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl10O/c15-6-4-2-1-3-5(6)13(21,22)25-14(23,24)7-8(16)10(18)12(20)11(19)9(7)17/h1-4H.
What are the key properties of 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene?
1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene has a molecular weight of 542.72 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[dichloro-[dichloro-(2-chlorophenyl)methoxy]methyl]benzene is sourced from PubChem (CID 21330802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).