1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene

C14H20Cl2O4 — CID 104564283

IUPAC1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOc1c(Cl)cccc1CCl
InChIInChI=1S/C14H20Cl2O4/c1-17-5-6-18-7-8-19-9-10-20-14-12(11-15)3-2-4-13(14)16/h2-4H,5-11H2,1H3
InChIKeyNCSAWXAWVHZKOF-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.14
Rot. Bonds11

About 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene

1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene (PubChem CID 104564283) has the molecular formula C14H20Cl2O4 and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
PubChem CID104564283
Molecular FormulaC14H20Cl2O4
Molecular Weight323.22 g/mol
Exact Mass322.07
IUPAC Name1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOc1c(Cl)cccc1CCl
InChIInChI=1S/C14H20Cl2O4/c1-17-5-6-18-7-8-19-9-10-20-14-12(11-15)3-2-4-13(14)16/h2-4H,5-11H2,1H3
InChIKeyNCSAWXAWVHZKOF-UHFFFAOYSA-N
XLogP3.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
N-[[3-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]ethanamine
CID 103409133
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
1-chloro-2-(chloromethyl)-3-[2-(2-methoxyethoxy)ethoxy]benzene
CID 114320831
1-chloro-2-(2-methoxyethoxy)-3-methylbenzene
CID 59177618
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene
CID 10859628
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane
CID 142063314
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558
[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 112612739
1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454047

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene (CID 104564283) is 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene is COCCOCCOCCOc1c(Cl)cccc1CCl.
What is the InChIKey of 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
The InChIKey is NCSAWXAWVHZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O4/c1-17-5-6-18-7-8-19-9-10-20-14-12(11-15)3-2-4-13(14)16/h2-4H,5-11H2,1H3.
What are the key properties of 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene has a molecular weight of 323.22 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 104564283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).