3-(3-methyl-1-benzofuran-4-yl)propanoic acid

C12H12O3 — CID 82396704

IUPAC3-(3-methyl-1-benzofuran-4-yl)propanoic acid
SMILESCc1coc2cccc(CCC(=O)O)c12
InChIInChI=1S/C12H12O3/c1-8-7-15-10-4-2-3-9(12(8)10)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyWBKDANYCUJTCNE-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.76
Rot. Bonds3

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

3-(3-methyl-1-benzofuran-4-yl)propanoic acid (PubChem CID 82396704) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-4-yl)propanoic acid
PubChem CID82396704
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name3-(3-methyl-1-benzofuran-4-yl)propanoic acid
SMILESCc1coc2cccc(CCC(=O)O)c12
InChIInChI=1S/C12H12O3/c1-8-7-15-10-4-2-3-9(12(8)10)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyWBKDANYCUJTCNE-UHFFFAOYSA-N
XLogP2.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid
CID 84683559
3-[2-(2-methyl-1,3-oxazol-4-yl)phenyl]propanoic acid
CID 105489118
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
CID 118836363
3-(6-methyl-4-oxochromen-3-yl)propanoic acid
CID 16643139
3-(3-methyl-1H-indol-7-yl)propanoic acid
CID 66917746
3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
CID 117170514
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372
2-methyl-2-(3-methyl-1-benzofuran-4-yl)propan-1-ol
CID 117292656
3-(7,8-dihydrofuro[3,2-e][1]benzofuran-1-yl)propanoic acid
CID 163510988
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
CID 134648712
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
CID 67664882

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-4-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-1-benzofuran-4-yl)propanoic acid (CID 82396704) is 3-(3-methyl-1-benzofuran-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-4-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-1-benzofuran-4-yl)propanoic acid is Cc1coc2cccc(CCC(=O)O)c12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-4-yl)propanoic acid?
The InChIKey is WBKDANYCUJTCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-7-15-10-4-2-3-9(12(8)10)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-(3-methyl-1-benzofuran-4-yl)propanoic acid?
3-(3-methyl-1-benzofuran-4-yl)propanoic acid has a molecular weight of 204.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-4-yl)propanoic acid is sourced from PubChem (CID 82396704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).