3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid

C12H11ClO3 — CID 117119938

IUPAC3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2c(Cl)cccc2o1)C(=O)O
InChIInChI=1S/C12H11ClO3/c1-7(12(14)15)5-8-6-9-10(13)3-2-4-11(9)16-8/h2-4,6-7H,5H2,1H3,(H,14,15)
InChIKeyZJJNHKHIAYWTFN-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.35
Rot. Bonds3

About 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid

3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid (PubChem CID 117119938) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid
PubChem CID117119938
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2c(Cl)cccc2o1)C(=O)O
InChIInChI=1S/C12H11ClO3/c1-7(12(14)15)5-8-6-9-10(13)3-2-4-11(9)16-8/h2-4,6-7H,5H2,1H3,(H,14,15)
InChIKeyZJJNHKHIAYWTFN-UHFFFAOYSA-N
XLogP3.35
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117119937
1-(4-chloro-1-benzofuran-2-yl)propan-2-one
CID 117194376
4-chloro-2-ethyl-1-benzofuran
CID 173058646
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
propan-2-yl 4-chloro-1-benzofuran-2-carboxylate
CID 135395825
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
2-(4-chloro-1-benzofuran-2-yl)propan-1-amine
CID 117119913
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81009397
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
3-(5-chloro-2-oxochromen-3-yl)propanoic acid
CID 91622535
(4-chloro-1-benzofuran-2-yl)-(4-ethylphenyl)methanone
CID 114321295
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid (CID 117119938) is 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid is CC(Cc1cc2c(Cl)cccc2o1)C(=O)O.
What is the InChIKey of 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid?
The InChIKey is ZJJNHKHIAYWTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-7(12(14)15)5-8-6-9-10(13)3-2-4-11(9)16-8/h2-4,6-7H,5H2,1H3,(H,14,15).
What are the key properties of 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid?
3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid has a molecular weight of 238.67 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117119938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).