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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid
CID 139590043
methyl 8-methyl-2-oxochromene-4-carboxylate
CID 12008880
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
CID 165349168
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
methyl 4,7-dichlorofuro[2,3-d]pyridazine-2-carboxylate
CID 12564369
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173

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).