4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid

C13H16O3 — CID 81008371

IUPAC4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
SMILESCC(CCC1COc2ccccc21)C(=O)O
InChIInChI=1S/C13H16O3/c1-9(13(14)15)6-7-10-8-16-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3,(H,14,15)
InChIKeyBIWDGRGNWZEIKS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid

4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid (PubChem CID 81008371) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
PubChem CID81008371
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
SMILESCC(CCC1COc2ccccc21)C(=O)O
InChIInChI=1S/C13H16O3/c1-9(13(14)15)6-7-10-8-16-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3,(H,14,15)
InChIKeyBIWDGRGNWZEIKS-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic 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-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 79229408
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941
3-(3-chloropentyl)-2,3-dihydro-1-benzofuran
CID 79229342
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877
1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethylpentan-3-amine
CID 79229480
2-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoylamino)pentanoic acid
CID 79218626
3-(3-phenylpropyl)-2,3-dihydro-1-benzofuran
CID 14195926
2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
CID 79218939
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid (CID 81008371) is 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid is CC(CCC1COc2ccccc21)C(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid?
The InChIKey is BIWDGRGNWZEIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(13(14)15)6-7-10-8-16-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid?
4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid is sourced from PubChem (CID 81008371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).