2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid

C12H11BrO4 — CID 117481516

IUPAC2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid
SMILESCOc1cc(CC(=O)O)c(Br)c2cc(C)oc12
InChIInChI=1S/C12H11BrO4/c1-6-3-8-11(13)7(5-10(14)15)4-9(16-2)12(8)17-6/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyVRIHWKQIJGFBNX-UHFFFAOYSA-N
MW299.12 g/mol
LogP3.14
Rot. Bonds3

About 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid

2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid (PubChem CID 117481516) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid
PubChem CID117481516
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid
SMILESCOc1cc(CC(=O)O)c(Br)c2cc(C)oc12
InChIInChI=1S/C12H11BrO4/c1-6-3-8-11(13)7(5-10(14)15)4-9(16-2)12(8)17-6/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyVRIHWKQIJGFBNX-UHFFFAOYSA-N
XLogP3.14
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)methanamine
CID 117428277
3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid
CID 68629882
2-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)acetic acid
CID 117472876
4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
CID 117479325
1-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)-N-methoxymethanamine
CID 117392278
2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)pyrrolidine
CID 117494926
2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)acetic acid
CID 117466771
5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
CID 67529429
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
7-methoxy-2,3-dimethyl-1-benzofuran-5-carboxylic acid
CID 23468813

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid?
The IUPAC name of 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid (CID 117481516) is 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid is COc1cc(CC(=O)O)c(Br)c2cc(C)oc12.
What is the InChIKey of 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid?
The InChIKey is VRIHWKQIJGFBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-6-3-8-11(13)7(5-10(14)15)4-9(16-2)12(8)17-6/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid?
2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid has a molecular weight of 299.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid is sourced from PubChem (CID 117481516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).