2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene

C15H21BrCl2O2 — CID 66844903

IUPAC2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene
SMILESClc1cccc(Cl)c1COCCOCCCCCCBr
InChIInChI=1S/C15H21BrCl2O2/c16-8-3-1-2-4-9-19-10-11-20-12-13-14(17)6-5-7-15(13)18/h5-7H,1-4,8-12H2
InChIKeyAKLUHFHHUBIDQA-UHFFFAOYSA-N
MW384.14 g/mol
LogP5.48
Rot. Bonds11

About 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene

2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene (PubChem CID 66844903) has the molecular formula C15H21BrCl2O2 and a molecular weight of 384.14 g/mol. Its IUPAC name is 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene
PubChem CID66844903
Molecular FormulaC15H21BrCl2O2
Molecular Weight384.14 g/mol
Exact Mass382.01
IUPAC Name2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene
SMILESClc1cccc(Cl)c1COCCOCCCCCCBr
InChIInChI=1S/C15H21BrCl2O2/c16-8-3-1-2-4-9-19-10-11-20-12-13-14(17)6-5-7-15(13)18/h5-7H,1-4,8-12H2
InChIKeyAKLUHFHHUBIDQA-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.14
LogP ≤ 55.48
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 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene?
The IUPAC name of 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene (CID 66844903) is 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene?
The canonical SMILES for 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene is Clc1cccc(Cl)c1COCCOCCCCCCBr.
What is the InChIKey of 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene?
The InChIKey is AKLUHFHHUBIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2O2/c16-8-3-1-2-4-9-19-10-11-20-12-13-14(17)6-5-7-15(13)18/h5-7H,1-4,8-12H2.
What are the key properties of 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene?
2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene has a molecular weight of 384.14 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene is sourced from PubChem (CID 66844903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).