2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid

C13H13ClO4 — CID 14801722

IUPAC2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2cc(Cl)ccc2o1)C(=O)O
InChIInChI=1S/C13H13ClO4/c1-13(2,12(15)16)17-7-10-6-8-5-9(14)3-4-11(8)18-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyYVESXKMKTKRGSI-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.47
Rot. Bonds4

About 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid

2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid (PubChem CID 14801722) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid
PubChem CID14801722
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2cc(Cl)ccc2o1)C(=O)O
InChIInChI=1S/C13H13ClO4/c1-13(2,12(15)16)17-7-10-6-8-5-9(14)3-4-11(8)18-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyYVESXKMKTKRGSI-UHFFFAOYSA-N
XLogP3.47
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid (CID 14801722) is 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc2cc(Cl)ccc2o1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid?
The InChIKey is YVESXKMKTKRGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-13(2,12(15)16)17-7-10-6-8-5-9(14)3-4-11(8)18-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid?
2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid has a molecular weight of 268.70 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-benzofuran-2-yl)methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 14801722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).