2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid

C12H13BrCl2O3 — CID 114282482

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid
SMILESCC(C)CC(Oc1cc(Cl)c(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H13BrCl2O3/c1-6(2)3-11(12(16)17)18-10-5-8(14)7(13)4-9(10)15/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeyXOHLFAWWNKLPMU-UHFFFAOYSA-N
MW356.04 g/mol
LogP4.63
Rot. Bonds5

About 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid

2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid (PubChem CID 114282482) has the molecular formula C12H13BrCl2O3 and a molecular weight of 356.04 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid
PubChem CID114282482
Molecular FormulaC12H13BrCl2O3
Molecular Weight356.04 g/mol
Exact Mass353.94
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid
SMILESCC(C)CC(Oc1cc(Cl)c(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H13BrCl2O3/c1-6(2)3-11(12(16)17)18-10-5-8(14)7(13)4-9(10)15/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeyXOHLFAWWNKLPMU-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.04
LogP ≤ 54.63
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

3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
2-(4-bromo-2,5-dichlorophenoxy)propanehydrazide
CID 107661601
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
CID 114284684
2-(4-bromo-2,5-dichlorophenoxy)-3-methylbutanehydrazide
CID 107661616
methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate
CID 114282399
2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112519863
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid (CID 114282482) is 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid is CC(C)CC(Oc1cc(Cl)c(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid?
The InChIKey is XOHLFAWWNKLPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O3/c1-6(2)3-11(12(16)17)18-10-5-8(14)7(13)4-9(10)15/h4-6,11H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid?
2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid has a molecular weight of 356.04 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid is sourced from PubChem (CID 114282482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).