methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate

C11H12BrClO3 — CID 81092453

IUPACmethyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C11H12BrClO3/c1-7-5-8(3-4-10(7)13)16-6-9(12)11(14)15-2/h3-5,9H,6H2,1-2H3
InChIKeyGFDBSIABEJWEDB-UHFFFAOYSA-N
MW307.57 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate

methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate (PubChem CID 81092453) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
PubChem CID81092453
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Namemethyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C11H12BrClO3/c1-7-5-8(3-4-10(7)13)16-6-9(12)11(14)15-2/h3-5,9H,6H2,1-2H3
InChIKeyGFDBSIABEJWEDB-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
CID 81091914
methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
CID 81092460
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate
CID 142868896
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
2-(4-chloro-3-methylphenoxy)-1-(4-propan-2-ylphenyl)ethanamine
CID 63500552

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate (CID 81092453) is methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate is COC(=O)C(Br)COc1ccc(Cl)c(C)c1.
What is the InChIKey of methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate?
The InChIKey is GFDBSIABEJWEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-7-5-8(3-4-10(7)13)16-6-9(12)11(14)15-2/h3-5,9H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate?
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate has a molecular weight of 307.57 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate is sourced from PubChem (CID 81092453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).