2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid

C14H16O3 — CID 81037273

IUPAC2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
SMILESCCC(C)c1cccc2c(CC(=O)O)coc12
InChIInChI=1S/C14H16O3/c1-3-9(2)11-5-4-6-12-10(7-13(15)16)8-17-14(11)12/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)
InChIKeyNDPJDYJYXGLFSL-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.57
Rot. Bonds4

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

2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid (PubChem CID 81037273) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
PubChem CID81037273
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
SMILESCCC(C)c1cccc2c(CC(=O)O)coc12
InChIInChI=1S/C14H16O3/c1-3-9(2)11-5-4-6-12-10(7-13(15)16)8-17-14(11)12/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)
InChIKeyNDPJDYJYXGLFSL-UHFFFAOYSA-N
XLogP3.57
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(7-butan-2-yl-1-benzofuran-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049926
7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid
CID 114359048
4-[(2S)-butan-2-yl]dibenzofuran
CID 142504734
ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
1-(7-butan-2-yl-1-benzofuran-2-yl)ethanone
CID 14468441
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-butan-2-yl-6-carbamoylbenzoic acid
CID 174916256
2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid
CID 84683559
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid
CID 54408564
3-(7-ethyl-1-methylindol-3-yl)butanoic acid
CID 82278699
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842

Frequently Asked Questions

What is the IUPAC name of 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid?
The IUPAC name of 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid (CID 81037273) is 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid is CCC(C)c1cccc2c(CC(=O)O)coc12.
What is the InChIKey of 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid?
The InChIKey is NDPJDYJYXGLFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-9(2)11-5-4-6-12-10(7-13(15)16)8-17-14(11)12/h4-6,8-9H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid?
2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid has a molecular weight of 232.28 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 81037273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).