3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid

C12H10O5 — CID 82389848

IUPAC3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2oc(C(=O)O)c(CC(=O)O)c2c1
InChIInChI=1S/C12H10O5/c1-6-2-3-9-7(4-6)8(5-10(13)14)11(17-9)12(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYDZLQWPLIAUQFW-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.07
Rot. Bonds3

About 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid

3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 82389848) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
PubChem CID82389848
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2oc(C(=O)O)c(CC(=O)O)c2c1
InChIInChI=1S/C12H10O5/c1-6-2-3-9-7(4-6)8(5-10(13)14)11(17-9)12(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYDZLQWPLIAUQFW-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(carboxymethyl)-5-methyl-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

3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91513407
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
CID 134912016
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
5-phenyl-3-propyl-1-benzofuran-2-carboxylic acid
CID 62381402
5-methoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 104708339
ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620506
6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 21450597
5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 113443722
(3,5-dimethyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 43394206

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid (CID 82389848) is 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid is Cc1ccc2oc(C(=O)O)c(CC(=O)O)c2c1.
What is the InChIKey of 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is YDZLQWPLIAUQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-6-2-3-9-7(4-6)8(5-10(13)14)11(17-9)12(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid?
3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82389848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).