4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid

C13H14O4 — CID 84697441

IUPAC4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCOc1cccc2oc(C(=O)O)c(C(C)C)c12
InChIInChI=1S/C13H14O4/c1-7(2)10-11-8(16-3)5-4-6-9(11)17-12(10)13(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyQVWPQMYELYFMJT-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.26
Rot. Bonds3

About 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid

4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid (PubChem CID 84697441) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid
PubChem CID84697441
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCOc1cccc2oc(C(=O)O)c(C(C)C)c12
InChIInChI=1S/C13H14O4/c1-7(2)10-11-8(16-3)5-4-6-9(11)17-12(10)13(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyQVWPQMYELYFMJT-UHFFFAOYSA-N
XLogP3.26
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid
CID 69384782
4-[(2-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10710216
4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68714524
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
3-(4-methoxy-1-benzofuran-3-yl)butanoic acid
CID 117119216
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106
5-(3-methoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117406877
2-(1-carboxyethyl)-3-methoxybenzoic acid
CID 12962431
4-[(3-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10638827
2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
CID 174954482
4-(methoxymethyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68711320
[(1S)-1-(3-acetyl-5-methoxy-4-oxochromen-2-yl)ethyl] acetate
CID 162778684

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid (CID 84697441) is 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid is COc1cccc2oc(C(=O)O)c(C(C)C)c12.
What is the InChIKey of 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is QVWPQMYELYFMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(2)10-11-8(16-3)5-4-6-9(11)17-12(10)13(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 84697441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).