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

C20H8Cl10O2 — CID 88819495

IUPAC1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene
SMILESClc1c(Cl)c(Cl)c(OCc2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)c(Cl)c1Cl
InChIInChI=1S/C20H8Cl10O2/c21-9-11(23)15(27)19(16(28)12(9)24)31-5-7-1-2-8(4-3-7)6-32-20-17(29)13(25)10(22)14(26)18(20)30/h1-4H,5-6H2
InChIKeyMSLIHTUMPACZAP-UHFFFAOYSA-N
MW634.81 g/mol
LogP11.38
Rot. Bonds6

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

1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene (PubChem CID 88819495) has the molecular formula C20H8Cl10O2 and a molecular weight of 634.81 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene
PubChem CID88819495
Molecular FormulaC20H8Cl10O2
Molecular Weight634.81 g/mol
Exact Mass629.74
IUPAC Name1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene
SMILESClc1c(Cl)c(Cl)c(OCc2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)c(Cl)c1Cl
InChIInChI=1S/C20H8Cl10O2/c21-9-11(23)15(27)19(16(28)12(9)24)31-5-7-1-2-8(4-3-7)6-32-20-17(29)13(25)10(22)14(26)18(20)30/h1-4H,5-6H2
InChIKeyMSLIHTUMPACZAP-UHFFFAOYSA-N
XLogP11.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene (CID 88819495) is 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene is Clc1c(Cl)c(Cl)c(OCc2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
The InChIKey is MSLIHTUMPACZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl10O2/c21-9-11(23)15(27)19(16(28)12(9)24)31-5-7-1-2-8(4-3-7)6-32-20-17(29)13(25)10(22)14(26)18(20)30/h1-4H,5-6H2.
What are the key properties of 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene has a molecular weight of 634.81 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[[4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene is sourced from PubChem (CID 88819495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).