methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate

C11H13BrO4 — CID 117466740

IUPACmethyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate
SMILESCOCc1ccc(C(O)C(=O)OC)cc1Br
InChIInChI=1S/C11H13BrO4/c1-15-6-8-4-3-7(5-9(8)12)10(13)11(14)16-2/h3-5,10,13H,6H2,1-2H3
InChIKeyKDTJKWPQBXPLAI-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate

methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate (PubChem CID 117466740) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate
PubChem CID117466740
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Namemethyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate
SMILESCOCc1ccc(C(O)C(=O)OC)cc1Br
InChIInChI=1S/C11H13BrO4/c1-15-6-8-4-3-7(5-9(8)12)10(13)11(14)16-2/h3-5,10,13H,6H2,1-2H3
InChIKeyKDTJKWPQBXPLAI-UHFFFAOYSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
CID 117464980
ethyl 2-[3-fluoro-4-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117357409
methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
CID 117499401
2-hydroxy-2-[3-hydroxy-4-(methoxymethyl)phenyl]acetic acid
CID 117302661
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
methyl 2-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-hydroxyacetate
CID 117354900
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
CID 117399691
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
methyl 2-hydroxy-2-(6-methylnaphthalen-2-yl)acetate
CID 70589990
methyl 2-hydroxy-2-[3-(2-methoxyethyl)phenyl]acetate
CID 117108625
methyl (2R)-2-amino-2-(3,4-dibromophenyl)acetate
CID 130927845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate (CID 117466740) is methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate is COCc1ccc(C(O)C(=O)OC)cc1Br.
What is the InChIKey of methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate?
The InChIKey is KDTJKWPQBXPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-15-6-8-4-3-7(5-9(8)12)10(13)11(14)16-2/h3-5,10,13H,6H2,1-2H3.
What are the key properties of methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate?
methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate has a molecular weight of 289.13 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117466740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).