2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid

C13H12O4 — CID 96599242

IUPAC2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid
SMILESCC(=O)c1oc2c(C)cccc2c1CC(=O)O
InChIInChI=1S/C13H12O4/c1-7-4-3-5-9-10(6-11(15)16)13(8(2)14)17-12(7)9/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyDJUXDRVAIORUDY-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.57
Rot. Bonds3

About 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid

2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid (PubChem CID 96599242) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid
PubChem CID96599242
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid
SMILESCC(=O)c1oc2c(C)cccc2c1CC(=O)O
InChIInChI=1S/C13H12O4/c1-7-4-3-5-9-10(6-11(15)16)13(8(2)14)17-12(7)9/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyDJUXDRVAIORUDY-UHFFFAOYSA-N
XLogP2.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic 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-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid
CID 83910179
2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 14885534
3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 83824191
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
CID 54600888
N'-benzoyl-3,7-dimethyl-1-benzofuran-2-carbohydrazide
CID 60564685
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242689
2-(2-bromo-6,7-dimethyl-1-benzofuran-3-yl)acetic acid
CID 4736828
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 47366244
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
1-(7-methyl-1-benzofuran-3-yl)ethanone
CID 53403060
2-(2-acetylnaphthalen-1-yl)acetic acid
CID 69135276

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid?
The IUPAC name of 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid (CID 96599242) is 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid is CC(=O)c1oc2c(C)cccc2c1CC(=O)O.
What is the InChIKey of 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid?
The InChIKey is DJUXDRVAIORUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-7-4-3-5-9-10(6-11(15)16)13(8(2)14)17-12(7)9/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid?
2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid has a molecular weight of 232.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 96599242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).