4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid

C13H12O5 — CID 141046316

IUPAC4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C)c2oc(C(=O)O)cc12
InChIInChI=1S/C13H12O5/c1-6-4-9(13(16)17-3)8-5-10(12(14)15)18-11(8)7(6)2/h4-5H,1-3H3,(H,14,15)
InChIKeyOTDCBJCUZSVWSX-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.53
Rot. Bonds2

About 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid

4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 141046316) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID141046316
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C)c2oc(C(=O)O)cc12
InChIInChI=1S/C13H12O5/c1-6-4-9(13(16)17-3)8-5-10(12(14)15)18-11(8)7(6)2/h4-5H,1-3H3,(H,14,15)
InChIKeyOTDCBJCUZSVWSX-UHFFFAOYSA-N
XLogP2.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid (CID 141046316) is 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid is COC(=O)c1cc(C)c(C)c2oc(C(=O)O)cc12.
What is the InChIKey of 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is OTDCBJCUZSVWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-6-4-9(13(16)17-3)8-5-10(12(14)15)18-11(8)7(6)2/h4-5H,1-3H3,(H,14,15).
What are the key properties of 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid?
4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-6,7-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 141046316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).