2-(7-methyl-1-benzofuran-2-yl)butanoic acid

C13H14O3 — CID 82614755

IUPAC2-(7-methyl-1-benzofuran-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc2cccc(C)c2o1
InChIInChI=1S/C13H14O3/c1-3-10(13(14)15)11-7-9-6-4-5-8(2)12(9)16-11/h4-7,10H,3H2,1-2H3,(H,14,15)
InChIKeyWVBCNNWWLLYAHG-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.32
Rot. Bonds3

About 2-(7-methyl-1-benzofuran-2-yl)butanoic acid

2-(7-methyl-1-benzofuran-2-yl)butanoic acid (PubChem CID 82614755) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(7-methyl-1-benzofuran-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(7-methyl-1-benzofuran-2-yl)butanoic acid
PubChem CID82614755
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(7-methyl-1-benzofuran-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc2cccc(C)c2o1
InChIInChI=1S/C13H14O3/c1-3-10(13(14)15)11-7-9-6-4-5-8(2)12(9)16-11/h4-7,10H,3H2,1-2H3,(H,14,15)
InChIKeyWVBCNNWWLLYAHG-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

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Related Compounds

1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440950
methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate
CID 114732671
(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119194155
1-(7-methyl-1-benzofuran-2-yl)-2-phenoxyethanol
CID 114726451
1-(7-methyl-1-benzofuran-2-yl)-4-phenylbutan-1-ol
CID 105129309
1-benzofuran-2-yl-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723563
N-[(2R)-butan-2-yl]-7-methyl-1-benzofuran-2-carboxamide
CID 99646762
(2-ethoxyphenyl)-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723269
1-(7-methyl-1-benzofuran-2-yl)-2-phenoxyethanamine
CID 114728378
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
CID 132500627
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
2-methyl-3-[(7-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 71915499

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1-benzofuran-2-yl)butanoic acid?
The IUPAC name of 2-(7-methyl-1-benzofuran-2-yl)butanoic acid (CID 82614755) is 2-(7-methyl-1-benzofuran-2-yl)butanoic acid.
What is the SMILES notation for 2-(7-methyl-1-benzofuran-2-yl)butanoic acid?
The canonical SMILES for 2-(7-methyl-1-benzofuran-2-yl)butanoic acid is CCC(C(=O)O)c1cc2cccc(C)c2o1.
What is the InChIKey of 2-(7-methyl-1-benzofuran-2-yl)butanoic acid?
The InChIKey is WVBCNNWWLLYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-10(13(14)15)11-7-9-6-4-5-8(2)12(9)16-11/h4-7,10H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(7-methyl-1-benzofuran-2-yl)butanoic acid?
2-(7-methyl-1-benzofuran-2-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-(7-methyl-1-benzofuran-2-yl)butanoic acid is sourced from PubChem (CID 82614755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).