3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid

C11H9ClO3 — CID 141393833

IUPAC3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCc1cc(C)c2c(Cl)c(C(=O)O)oc2c1
InChIInChI=1S/C11H9ClO3/c1-5-3-6(2)8-7(4-5)15-10(9(8)12)11(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyOBMGEWBPCUTGAD-UHFFFAOYSA-N
MW224.64 g/mol
LogP3.40
Rot. Bonds1

About 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid

3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 141393833) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID141393833
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCc1cc(C)c2c(Cl)c(C(=O)O)oc2c1
InChIInChI=1S/C11H9ClO3/c1-5-3-6(2)8-7(4-5)15-10(9(8)12)11(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyOBMGEWBPCUTGAD-UHFFFAOYSA-N
XLogP3.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-4,6-dimethyl-1-benzofuran-2-carboxylic acid
CID 84620641
3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773
3-(4-chlorophenyl)-5,7-dimethyl-2-benzofuran-1-carboxylic acid
CID 67797500
3,5-dichloro-1-benzofuran-2-carboxylic acid
CID 124505874
2-(2-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 4904344
4-chloro-6-methyl-1-benzofuran-3-carboxylic acid
CID 165469248
3-chloro-6-iodo-1-benzofuran-2-carboxylic acid
CID 135184023
2-chloro-4,6-dimethyl-1H-indole-3-carboxylic acid
CID 82269122
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 17012280
2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 18871909
3-(chloromethyl)-4,5,7-trimethylchromen-2-one
CID 12868232
6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 21450597

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid (CID 141393833) is 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid is Cc1cc(C)c2c(Cl)c(C(=O)O)oc2c1.
What is the InChIKey of 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is OBMGEWBPCUTGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-5-3-6(2)8-7(4-5)15-10(9(8)12)11(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid?
3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 224.64 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 141393833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).