methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate

C11H11BrCl2O4 — CID 107654935

IUPACmethyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C11H11BrCl2O4/c1-11(16,10(15)17-2)5-18-9-4-7(13)6(12)3-8(9)14/h3-4,16H,5H2,1-2H3
InChIKeyHDXSLHROSZQQOO-UHFFFAOYSA-N
MW358.02 g/mol
LogP3.06
Rot. Bonds4

About methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate

methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate (PubChem CID 107654935) has the molecular formula C11H11BrCl2O4 and a molecular weight of 358.02 g/mol. Its IUPAC name is methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
PubChem CID107654935
Molecular FormulaC11H11BrCl2O4
Molecular Weight358.02 g/mol
Exact Mass355.92
IUPAC Namemethyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C11H11BrCl2O4/c1-11(16,10(15)17-2)5-18-9-4-7(13)6(12)3-8(9)14/h3-4,16H,5H2,1-2H3
InChIKeyHDXSLHROSZQQOO-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
CID 79415233
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 107657502
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644737
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
CID 107659689
2-[(4-bromo-2,5-dichlorophenoxy)methyl]prop-2-enoic acid
CID 107654981
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
2-(4-bromo-2,5-dichlorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 106544771

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate (CID 107654935) is methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate?
The InChIKey is HDXSLHROSZQQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2O4/c1-11(16,10(15)17-2)5-18-9-4-7(13)6(12)3-8(9)14/h3-4,16H,5H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate?
methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate has a molecular weight of 358.02 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 107654935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).