2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid

C13H6Br2Cl2O3 — CID 107661502

IUPAC2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H6Br2Cl2O3/c14-6-2-1-3-10(12(6)13(18)19)20-11-5-8(16)7(15)4-9(11)17/h1-5H,(H,18,19)
InChIKeyUUCQFDDXOGRZPL-UHFFFAOYSA-N
MW440.90 g/mol
LogP6.01
Rot. Bonds3

About 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid

2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid (PubChem CID 107661502) has the molecular formula C13H6Br2Cl2O3 and a molecular weight of 440.90 g/mol. Its IUPAC name is 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
PubChem CID107661502
Molecular FormulaC13H6Br2Cl2O3
Molecular Weight440.90 g/mol
Exact Mass437.81
IUPAC Name2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H6Br2Cl2O3/c14-6-2-1-3-10(12(6)13(18)19)20-11-5-8(16)7(15)4-9(11)17/h1-5H,(H,18,19)
InChIKeyUUCQFDDXOGRZPL-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
CID 107661509
2-bromo-6-(3-chloro-2-fluorophenoxy)benzoic acid
CID 114888729
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
CID 114888598
2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107659943
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952
(1S)-1-[2-(4-bromo-2,5-dichlorophenoxy)-6-fluorophenyl]ethanol
CID 107659074
(1R)-1-[2-(4-bromo-2,5-dichlorophenoxy)-6-fluorophenyl]ethanol
CID 107659058
3-amino-2-(4-bromo-2,5-dichlorophenoxy)benzamide
CID 107659948

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
The IUPAC name of 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid (CID 107661502) is 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
The canonical SMILES for 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid is O=C(O)c1c(Br)cccc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
The InChIKey is UUCQFDDXOGRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2Cl2O3/c14-6-2-1-3-10(12(6)13(18)19)20-11-5-8(16)7(15)4-9(11)17/h1-5H,(H,18,19).
What are the key properties of 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid has a molecular weight of 440.90 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid is sourced from PubChem (CID 107661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).