7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid

C17H22O4 — CID 114359039

IUPAC7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCCc1cc(C(C)(C)C)c2oc(C(=O)O)c(COC)c2c1
InChIInChI=1S/C17H22O4/c1-6-10-7-11-12(9-20-5)15(16(18)19)21-14(11)13(8-10)17(2,3)4/h7-8H,6,9H2,1-5H3,(H,18,19)
InChIKeyBKZFGXXVVAACFH-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.14
Rot. Bonds4

About 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid

7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 114359039) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID114359039
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCCc1cc(C(C)(C)C)c2oc(C(=O)O)c(COC)c2c1
InChIInChI=1S/C17H22O4/c1-6-10-7-11-12(9-20-5)15(16(18)19)21-14(11)13(8-10)17(2,3)4/h7-8H,6,9H2,1-5H3,(H,18,19)
InChIKeyBKZFGXXVVAACFH-UHFFFAOYSA-N
XLogP4.14
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid (CID 114359039) is 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid is CCc1cc(C(C)(C)C)c2oc(C(=O)O)c(COC)c2c1.
What is the InChIKey of 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is BKZFGXXVVAACFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-6-10-7-11-12(9-20-5)15(16(18)19)21-14(11)13(8-10)17(2,3)4/h7-8H,6,9H2,1-5H3,(H,18,19).
What are the key properties of 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid?
7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-ethyl-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).