2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane

C14H18BrClO3 — CID 162682281

IUPAC2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane
SMILESCOc1cc(CCOC2CCCCO2)c(Cl)cc1Br
InChIInChI=1S/C14H18BrClO3/c1-17-13-8-10(12(16)9-11(13)15)5-7-19-14-4-2-3-6-18-14/h8-9,14H,2-7H2,1H3
InChIKeyHWWAORWQQVQSLY-UHFFFAOYSA-N
MW349.65 g/mol
LogP4.20
Rot. Bonds5

About 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane

2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane (PubChem CID 162682281) has the molecular formula C14H18BrClO3 and a molecular weight of 349.65 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane.

Molecular Properties

Compound Name2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane
PubChem CID162682281
Molecular FormulaC14H18BrClO3
Molecular Weight349.65 g/mol
Exact Mass348.01
IUPAC Name2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane
SMILESCOc1cc(CCOC2CCCCO2)c(Cl)cc1Br
InChIInChI=1S/C14H18BrClO3/c1-17-13-8-10(12(16)9-11(13)15)5-7-19-14-4-2-3-6-18-14/h8-9,14H,2-7H2,1H3
InChIKeyHWWAORWQQVQSLY-UHFFFAOYSA-N
XLogP4.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane?
The IUPAC name of 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane (CID 162682281) is 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane.
What is the SMILES notation for 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane?
The canonical SMILES for 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane is COc1cc(CCOC2CCCCO2)c(Cl)cc1Br.
What is the InChIKey of 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane?
The InChIKey is HWWAORWQQVQSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3/c1-17-13-8-10(12(16)9-11(13)15)5-7-19-14-4-2-3-6-18-14/h8-9,14H,2-7H2,1H3.
What are the key properties of 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane?
2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane has a molecular weight of 349.65 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane is sourced from PubChem (CID 162682281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).