3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol

C12H14Br2O4 — CID 113439674

IUPAC3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol
SMILESCOc1cc(Br)c(OC2CC(O)C2OC)cc1Br
InChIInChI=1S/C12H14Br2O4/c1-16-9-3-7(14)10(4-6(9)13)18-11-5-8(15)12(11)17-2/h3-4,8,11-12,15H,5H2,1-2H3
InChIKeyVHOJBFUXFXFJSW-UHFFFAOYSA-N
MW382.05 g/mol
LogP2.75
Rot. Bonds4

About 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol

3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol (PubChem CID 113439674) has the molecular formula C12H14Br2O4 and a molecular weight of 382.05 g/mol. Its IUPAC name is 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol.

Molecular Properties

Compound Name3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol
PubChem CID113439674
Molecular FormulaC12H14Br2O4
Molecular Weight382.05 g/mol
Exact Mass379.93
IUPAC Name3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol
SMILESCOc1cc(Br)c(OC2CC(O)C2OC)cc1Br
InChIInChI=1S/C12H14Br2O4/c1-16-9-3-7(14)10(4-6(9)13)18-11-5-8(15)12(11)17-2/h3-4,8,11-12,15H,5H2,1-2H3
InChIKeyVHOJBFUXFXFJSW-UHFFFAOYSA-N
XLogP2.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol?
The IUPAC name of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol (CID 113439674) is 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol.
What is the SMILES notation for 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol?
The canonical SMILES for 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol is COc1cc(Br)c(OC2CC(O)C2OC)cc1Br.
What is the InChIKey of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol?
The InChIKey is VHOJBFUXFXFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O4/c1-16-9-3-7(14)10(4-6(9)13)18-11-5-8(15)12(11)17-2/h3-4,8,11-12,15H,5H2,1-2H3.
What are the key properties of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol?
3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol has a molecular weight of 382.05 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol is sourced from PubChem (CID 113439674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).