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

C14H20BrClO4 — CID 104564252

IUPAC1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOc1c(Br)cccc1CCl
InChIInChI=1S/C14H20BrClO4/c1-17-5-6-18-7-8-19-9-10-20-14-12(11-16)3-2-4-13(14)15/h2-4H,5-11H2,1H3
InChIKeyPRTVFGNPXFPECC-UHFFFAOYSA-N
MW367.67 g/mol
LogP3.25
Rot. Bonds11

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

1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene (PubChem CID 104564252) has the molecular formula C14H20BrClO4 and a molecular weight of 367.67 g/mol. Its IUPAC name is 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
PubChem CID104564252
Molecular FormulaC14H20BrClO4
Molecular Weight367.67 g/mol
Exact Mass366.02
IUPAC Name1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOc1c(Br)cccc1CCl
InChIInChI=1S/C14H20BrClO4/c1-17-5-6-18-7-8-19-9-10-20-14-12(11-16)3-2-4-13(14)15/h2-4H,5-11H2,1H3
InChIKeyPRTVFGNPXFPECC-UHFFFAOYSA-N
XLogP3.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 53.25
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-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283
[3-bromo-2-(2-methoxyethoxy)phenyl]methanamine
CID 61389790
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
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-bromo-2-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 15050628
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene (CID 104564252) is 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene is COCCOCCOCCOc1c(Br)cccc1CCl.
What is the InChIKey of 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
The InChIKey is PRTVFGNPXFPECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO4/c1-17-5-6-18-7-8-19-9-10-20-14-12(11-16)3-2-4-13(14)15/h2-4H,5-11H2,1H3.
What are the key properties of 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene?
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene has a molecular weight of 367.67 g/mol, XLogP of 3.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 104564252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).