1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone

C15H12Br2O3 — CID 79403294

IUPAC1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
SMILESCOc1cc(Br)c(Oc2cccc(C(C)=O)c2)cc1Br
InChIInChI=1S/C15H12Br2O3/c1-9(18)10-4-3-5-11(6-10)20-15-8-12(16)14(19-2)7-13(15)17/h3-8H,1-2H3
InChIKeyNZQOFEUFQMALAU-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.22
Rot. Bonds4

About 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone

1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone (PubChem CID 79403294) has the molecular formula C15H12Br2O3 and a molecular weight of 400.07 g/mol. Its IUPAC name is 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
PubChem CID79403294
Molecular FormulaC15H12Br2O3
Molecular Weight400.07 g/mol
Exact Mass397.92
IUPAC Name1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
SMILESCOc1cc(Br)c(Oc2cccc(C(C)=O)c2)cc1Br
InChIInChI=1S/C15H12Br2O3/c1-9(18)10-4-3-5-11(6-10)20-15-8-12(16)14(19-2)7-13(15)17/h3-8H,1-2H3
InChIKeyNZQOFEUFQMALAU-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanone
CID 62909860
1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 104613341
1-[3-(4-ethyl-2-methoxyphenoxy)phenyl]ethanone
CID 107665209
1-[3-bromo-4-(3-fluorophenoxy)phenyl]ethanone
CID 62909024
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
CID 62910215
1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967
N-(4-bromo-2,5-dimethoxyphenyl)-3-methoxybenzamide
CID 19172117
(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 43161767
1-[3-(2-fluoro-3-methylphenoxy)phenyl]ethanone
CID 107658623
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
1-(3-hydroperoxyphenyl)ethanone
CID 21289599

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone (CID 79403294) is 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone is COc1cc(Br)c(Oc2cccc(C(C)=O)c2)cc1Br.
What is the InChIKey of 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
The InChIKey is NZQOFEUFQMALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3/c1-9(18)10-4-3-5-11(6-10)20-15-8-12(16)14(19-2)7-13(15)17/h3-8H,1-2H3.
What are the key properties of 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone has a molecular weight of 400.07 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone is sourced from PubChem (CID 79403294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).