methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate

C14H19BrO5 — CID 89424703

IUPACmethyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate
SMILESCOC(=O)C(CCBr)Oc1c(C)ccc(OC)c1OC
InChIInChI=1S/C14H19BrO5/c1-9-5-6-10(17-2)13(18-3)12(9)20-11(7-8-15)14(16)19-4/h5-6,11H,7-8H2,1-4H3
InChIKeyBWWQKKMMYKHLEB-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.72
Rot. Bonds7

About methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate

methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate (PubChem CID 89424703) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate
PubChem CID89424703
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Namemethyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate
SMILESCOC(=O)C(CCBr)Oc1c(C)ccc(OC)c1OC
InChIInChI=1S/C14H19BrO5/c1-9-5-6-10(17-2)13(18-3)12(9)20-11(7-8-15)14(16)19-4/h5-6,11H,7-8H2,1-4H3
InChIKeyBWWQKKMMYKHLEB-UHFFFAOYSA-N
XLogP2.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,2,3-trimethoxy-4-methylbenzene
CID 142152701
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
methyl 2-(2,3-dimethoxy-4-methylphenyl)-2-hydroxyacetate
CID 117353034
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 64528349
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate?
The IUPAC name of methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate (CID 89424703) is methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate.
What is the SMILES notation for methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate?
The canonical SMILES for methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate is COC(=O)C(CCBr)Oc1c(C)ccc(OC)c1OC.
What is the InChIKey of methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate?
The InChIKey is BWWQKKMMYKHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5/c1-9-5-6-10(17-2)13(18-3)12(9)20-11(7-8-15)14(16)19-4/h5-6,11H,7-8H2,1-4H3.
What are the key properties of methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate?
methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate has a molecular weight of 347.21 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2,3-dimethoxy-6-methylphenoxy)butanoate is sourced from PubChem (CID 89424703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).