5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid

C14H16O4 — CID 113443722

IUPAC5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc2oc(C(=O)O)c(CC(C)C)c2c1
InChIInChI=1S/C14H16O4/c1-8(2)6-11-10-7-9(17-3)4-5-12(10)18-13(11)14(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyDELQBUJTPIUSOS-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.34
Rot. Bonds4

About 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid

5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid (PubChem CID 113443722) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
PubChem CID113443722
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc2oc(C(=O)O)c(CC(C)C)c2c1
InChIInChI=1S/C14H16O4/c1-8(2)6-11-10-7-9(17-3)4-5-12(10)18-13(11)14(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyDELQBUJTPIUSOS-UHFFFAOYSA-N
XLogP3.34
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 104708339
5-methoxy-2-(2-methylpropyl)-1-benzofuran-3-carboxylic acid
CID 131696400
1-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-3,3-dimethylbutan-2-one
CID 11359446
3-hydroxy-6-methoxy-1-benzofuran-2-carboxylic acid
CID 54725263
2-[2-(2,2-dimethylpropanoyl)-5-methoxy-1-benzofuran-3-yl]-N-methyl-N-(3-methylbutyl)acetamide
CID 11326269
3,5-dimethoxy-2-benzofuran-1-carboxylic acid
CID 70353182
9-methoxy-3-oxobenzo[f]chromene-2-carboxylic acid
CID 166609270
N-benzyl-5-methoxy-3-propan-2-yloxy-1-benzofuran-2-carboxamide
CID 18963780
5-methoxy-N-[(2R)-2-methoxypropyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 51597039
3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
CID 82389848
methyl 5-methoxy-3-propoxy-1-benzofuran-2-carboxylate
CID 70461005
1-(2-cyclopropyl-5-methoxy-1-benzofuran-3-yl)propan-2-amine
CID 170865073

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid (CID 113443722) is 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid is COc1ccc2oc(C(=O)O)c(CC(C)C)c2c1.
What is the InChIKey of 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is DELQBUJTPIUSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(2)6-11-10-7-9(17-3)4-5-12(10)18-13(11)14(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16).
What are the key properties of 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 113443722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).