3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid

C13H14O4 — CID 68629882

IUPAC3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid
SMILESCOc1ccc(CCC(=O)O)c2cc(C)oc12
InChIInChI=1S/C13H14O4/c1-8-7-10-9(4-6-12(14)15)3-5-11(16-2)13(10)17-8/h3,5,7H,4,6H2,1-2H3,(H,14,15)
InChIKeyGQYRELDXDNXTNU-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.77
Rot. Bonds4

About 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid

3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid (PubChem CID 68629882) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid
PubChem CID68629882
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid
SMILESCOc1ccc(CCC(=O)O)c2cc(C)oc12
InChIInChI=1S/C13H14O4/c1-8-7-10-9(4-6-12(14)15)3-5-11(16-2)13(10)17-8/h3,5,7H,4,6H2,1-2H3,(H,14,15)
InChIKeyGQYRELDXDNXTNU-UHFFFAOYSA-N
XLogP2.77
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)acetic acid
CID 117481516
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
3-(2,5-dimethylfuran-3-yl)propanoic acid
CID 59859508
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
CID 117479325
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid?
The IUPAC name of 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid (CID 68629882) is 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid?
The canonical SMILES for 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid is COc1ccc(CCC(=O)O)c2cc(C)oc12.
What is the InChIKey of 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid?
The InChIKey is GQYRELDXDNXTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-7-10-9(4-6-12(14)15)3-5-11(16-2)13(10)17-8/h3,5,7H,4,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid?
3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2-methyl-1-benzofuran-4-yl)propanoic acid is sourced from PubChem (CID 68629882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).