1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene

C17H10Cl10O2 — CID 18927743

IUPAC1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene
SMILESCCOC(OCC)(c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H10Cl10O2/c1-3-28-17(29-4-2,5-7(18)11(22)15(26)12(23)8(5)19)6-9(20)13(24)16(27)14(25)10(6)21/h3-4H2,1-2H3
InChIKeyHGGPNSXIDBPVGI-UHFFFAOYSA-N
MW600.80 g/mol
LogP10.49
Rot. Bonds6

About 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene

1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene (PubChem CID 18927743) has the molecular formula C17H10Cl10O2 and a molecular weight of 600.80 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene
PubChem CID18927743
Molecular FormulaC17H10Cl10O2
Molecular Weight600.80 g/mol
Exact Mass595.76
IUPAC Name1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene
SMILESCCOC(OCC)(c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H10Cl10O2/c1-3-28-17(29-4-2,5-7(18)11(22)15(26)12(23)8(5)19)6-9(20)13(24)16(27)14(25)10(6)21/h3-4H2,1-2H3
InChIKeyHGGPNSXIDBPVGI-UHFFFAOYSA-N
XLogP10.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 510.49
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene (CID 18927743) is 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene is CCOC(OCC)(c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene?
The InChIKey is HGGPNSXIDBPVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl10O2/c1-3-28-17(29-4-2,5-7(18)11(22)15(26)12(23)8(5)19)6-9(20)13(24)16(27)14(25)10(6)21/h3-4H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene?
1,2,3,4,5-pentachloro-6-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene has a molecular weight of 600.80 g/mol, XLogP of 10.49, 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-[diethoxy-(2,3,4,5,6-pentachlorophenyl)methyl]benzene is sourced from PubChem (CID 18927743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).