2-(2-methyl-1-benzofuran-3-yl)butanoic acid

C13H14O3 — CID 116987423

IUPAC2-(2-methyl-1-benzofuran-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)oc2ccccc12
InChIInChI=1S/C13H14O3/c1-3-9(13(14)15)12-8(2)16-11-7-5-4-6-10(11)12/h4-7,9H,3H2,1-2H3,(H,14,15)
InChIKeyFYOKYVLTWYENQD-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.32
Rot. Bonds3

About 2-(2-methyl-1-benzofuran-3-yl)butanoic acid

2-(2-methyl-1-benzofuran-3-yl)butanoic acid (PubChem CID 116987423) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(2-methyl-1-benzofuran-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-methyl-1-benzofuran-3-yl)butanoic acid
PubChem CID116987423
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(2-methyl-1-benzofuran-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)oc2ccccc12
InChIInChI=1S/C13H14O3/c1-3-9(13(14)15)12-8(2)16-11-7-5-4-6-10(11)12/h4-7,9H,3H2,1-2H3,(H,14,15)
InChIKeyFYOKYVLTWYENQD-UHFFFAOYSA-N
XLogP3.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-methyl-1-benzofuran-3-yl)butanoic 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

2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
(2R)-2-amino-2-(2-methyl-1-benzofuran-3-yl)ethanol
CID 130731754
1-(2-methyl-1-benzofuran-3-yl)butan-1-one
CID 139824146
methyl 3-methyl-2-(2-methyl-1-benzofuran-3-yl)butanoate
CID 116987431
2-ethyl-5-(2-methyl-1-benzofuran-3-yl)-1,3-thiazole-4-carboxylic acid
CID 106510771
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2,2-dimethyl-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
CID 116987382
3-methyl-2-(2-methyl-1-benzofuran-3-yl)butan-1-amine
CID 116987428
2-(2-methyl-1-benzofuran-3-yl)acetyl chloride
CID 142975043
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid
CID 69062077
2-(7-methyl-1-benzofuran-2-yl)butanoic acid
CID 82614755
2-(2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3-yl)butanoic acid
CID 84780202

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-benzofuran-3-yl)butanoic acid?
The IUPAC name of 2-(2-methyl-1-benzofuran-3-yl)butanoic acid (CID 116987423) is 2-(2-methyl-1-benzofuran-3-yl)butanoic acid.
What is the SMILES notation for 2-(2-methyl-1-benzofuran-3-yl)butanoic acid?
The canonical SMILES for 2-(2-methyl-1-benzofuran-3-yl)butanoic acid is CCC(C(=O)O)c1c(C)oc2ccccc12.
What is the InChIKey of 2-(2-methyl-1-benzofuran-3-yl)butanoic acid?
The InChIKey is FYOKYVLTWYENQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-9(13(14)15)12-8(2)16-11-7-5-4-6-10(11)12/h4-7,9H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-methyl-1-benzofuran-3-yl)butanoic acid?
2-(2-methyl-1-benzofuran-3-yl)butanoic acid has a molecular weight of 218.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-benzofuran-3-yl)butanoic acid is sourced from PubChem (CID 116987423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).