3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid

C13H14O3 — CID 117310807

IUPAC3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc2occc12)C(=O)O
InChIInChI=1S/C13H14O3/c1-13(2,12(14)15)8-9-4-3-5-11-10(9)6-7-16-11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyNGKRSFLHXDMSQA-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.09
Rot. Bonds3

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

3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid (PubChem CID 117310807) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
PubChem CID117310807
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc2occc12)C(=O)O
InChIInChI=1S/C13H14O3/c1-13(2,12(14)15)8-9-4-3-5-11-10(9)6-7-16-11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyNGKRSFLHXDMSQA-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
3-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117433409
3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 62997938
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117326132
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 121229043
5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid
CID 141246440
1-benzofuran-4-carbonyl chloride
CID 23450130
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid (CID 117310807) is 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc2occc12)C(=O)O.
What is the InChIKey of 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid?
The InChIKey is NGKRSFLHXDMSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2,12(14)15)8-9-4-3-5-11-10(9)6-7-16-11/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid?
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid has a molecular weight of 218.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117310807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).