1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene

C14H19Cl3O2 — CID 86080637

IUPAC1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene
SMILESCOCc1cc(Cl)c(OCCCCCCCl)c(Cl)c1
InChIInChI=1S/C14H19Cl3O2/c1-18-10-11-8-12(16)14(13(17)9-11)19-7-5-3-2-4-6-15/h8-9H,2-7,10H2,1H3
InChIKeyWLHXULBOCHOKDL-UHFFFAOYSA-N
MW325.66 g/mol
LogP5.32
Rot. Bonds9

About 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene

1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene (PubChem CID 86080637) has the molecular formula C14H19Cl3O2 and a molecular weight of 325.66 g/mol. Its IUPAC name is 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene
PubChem CID86080637
Molecular FormulaC14H19Cl3O2
Molecular Weight325.66 g/mol
Exact Mass324.05
IUPAC Name1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene
SMILESCOCc1cc(Cl)c(OCCCCCCCl)c(Cl)c1
InChIInChI=1S/C14H19Cl3O2/c1-18-10-11-8-12(16)14(13(17)9-11)19-7-5-3-2-4-6-15/h8-9H,2-7,10H2,1H3
InChIKeyWLHXULBOCHOKDL-UHFFFAOYSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.66
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene?
The IUPAC name of 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene (CID 86080637) is 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene is COCc1cc(Cl)c(OCCCCCCCl)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene?
The InChIKey is WLHXULBOCHOKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O2/c1-18-10-11-8-12(16)14(13(17)9-11)19-7-5-3-2-4-6-15/h8-9H,2-7,10H2,1H3.
What are the key properties of 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene?
1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene has a molecular weight of 325.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(6-chlorohexoxy)-5-(methoxymethyl)benzene is sourced from PubChem (CID 86080637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).