2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C12H13BrO4 — CID 117484849

IUPAC2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(Br)c2c1OCC2
InChIInChI=1S/C12H13BrO4/c1-6(12(14)15)8-5-9(16-2)11-7(10(8)13)3-4-17-11/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyCGSQLKHEBOFFQS-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 117484849) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
PubChem CID117484849
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(Br)c2c1OCC2
InChIInChI=1S/C12H13BrO4/c1-6(12(14)15)8-5-9(16-2)11-7(10(8)13)3-4-17-11/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyCGSQLKHEBOFFQS-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117498128
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 117434905
1-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 117327727
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal
CID 117458946
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 117461046
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 151451575
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117481875

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 117484849) is 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is COc1cc(C(C)C(=O)O)c(Br)c2c1OCC2.
What is the InChIKey of 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The InChIKey is CGSQLKHEBOFFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-6(12(14)15)8-5-9(16-2)11-7(10(8)13)3-4-17-11/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.58, 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-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 117484849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).