5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid

C14H9Br3O4 — CID 114896173

IUPAC5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
SMILESCOc1cc(Br)c(Oc2ccc(Br)cc2C(=O)O)cc1Br
InChIInChI=1S/C14H9Br3O4/c1-20-12-5-10(17)13(6-9(12)16)21-11-3-2-7(15)4-8(11)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeyUANYBGHYPSIZKE-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.47
Rot. Bonds4

About 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid

5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid (PubChem CID 114896173) has the molecular formula C14H9Br3O4 and a molecular weight of 480.93 g/mol. Its IUPAC name is 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
PubChem CID114896173
Molecular FormulaC14H9Br3O4
Molecular Weight480.93 g/mol
Exact Mass477.81
IUPAC Name5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
SMILESCOc1cc(Br)c(Oc2ccc(Br)cc2C(=O)O)cc1Br
InChIInChI=1S/C14H9Br3O4/c1-20-12-5-10(17)13(6-9(12)16)21-11-3-2-7(15)4-8(11)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeyUANYBGHYPSIZKE-UHFFFAOYSA-N
XLogP5.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone
CID 104707843
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
2-(2,5-dibromo-4-methoxyphenoxy)-6-methylpyridine-3-carboxylic acid
CID 79407873
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
(4-bromo-2,5-dimethoxyphenyl)-(5-bromo-2-fluorophenyl)methanone
CID 105056411
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137
5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid (CID 114896173) is 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid is COc1cc(Br)c(Oc2ccc(Br)cc2C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid?
The InChIKey is UANYBGHYPSIZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3O4/c1-20-12-5-10(17)13(6-9(12)16)21-11-3-2-7(15)4-8(11)14(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid?
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid has a molecular weight of 480.93 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 114896173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).