methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate

C12H14Br2O3 — CID 67265374

IUPACmethyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate
SMILESCOC(=O)C(C)c1cc(Br)c(CBr)cc1OC
InChIInChI=1S/C12H14Br2O3/c1-7(12(15)17-3)9-5-10(14)8(6-13)4-11(9)16-2/h4-5,7H,6H2,1-3H3
InChIKeyILUZCJKLGLZNGG-UHFFFAOYSA-N
MW366.05 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate

methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate (PubChem CID 67265374) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate
PubChem CID67265374
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Namemethyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate
SMILESCOC(=O)C(C)c1cc(Br)c(CBr)cc1OC
InChIInChI=1S/C12H14Br2O3/c1-7(12(15)17-3)9-5-10(14)8(6-13)4-11(9)16-2/h4-5,7H,6H2,1-3H3
InChIKeyILUZCJKLGLZNGG-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 53.63
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-(2-methoxy-5-propylphenyl)propanoate
CID 105497841
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
CID 58783424
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
CID 134973675
methyl 5-amino-5-(5-bromo-2-methoxy-4-methylphenyl)pentanoate
CID 65434125
methyl 2-amino-3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanoate
CID 112519692
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate
CID 158977146
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate?
The IUPAC name of methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate (CID 67265374) is methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate?
The canonical SMILES for methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate is COC(=O)C(C)c1cc(Br)c(CBr)cc1OC.
What is the InChIKey of methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate?
The InChIKey is ILUZCJKLGLZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-7(12(15)17-3)9-5-10(14)8(6-13)4-11(9)16-2/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate?
methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate has a molecular weight of 366.05 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate is sourced from PubChem (CID 67265374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).