2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid

C12H13BrO6 — CID 61327007

IUPAC2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
SMILESCOc1cc(Br)c(C(=O)COCC(=O)O)cc1OC
InChIInChI=1S/C12H13BrO6/c1-17-10-3-7(8(13)4-11(10)18-2)9(14)5-19-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyYWBRAJGAKNJDFV-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.75
Rot. Bonds7

About 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid

2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid (PubChem CID 61327007) has the molecular formula C12H13BrO6 and a molecular weight of 333.13 g/mol. Its IUPAC name is 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
PubChem CID61327007
Molecular FormulaC12H13BrO6
Molecular Weight333.13 g/mol
Exact Mass331.99
IUPAC Name2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
SMILESCOc1cc(Br)c(C(=O)COCC(=O)O)cc1OC
InChIInChI=1S/C12H13BrO6/c1-17-10-3-7(8(13)4-11(10)18-2)9(14)5-19-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyYWBRAJGAKNJDFV-UHFFFAOYSA-N
XLogP1.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
2-[2-(4-methoxynaphthalen-1-yl)-2-oxoethoxy]acetic acid
CID 61328364
1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555901
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
CID 83959400
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid (CID 61327007) is 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid is COc1cc(Br)c(C(=O)COCC(=O)O)cc1OC.
What is the InChIKey of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid?
The InChIKey is YWBRAJGAKNJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO6/c1-17-10-3-7(8(13)4-11(10)18-2)9(14)5-19-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid?
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid has a molecular weight of 333.13 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).