7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid

C13H13ClO4 — CID 14579739

IUPAC7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1cc(Cl)c2oc(C(=O)O)c(C)c2c1O
InChIInChI=1S/C13H13ClO4/c1-3-4-7-5-8(14)12-9(10(7)15)6(2)11(18-12)13(16)17/h5,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyIJRWDUDAVKUCAI-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.75
Rot. Bonds3

About 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid

7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid (PubChem CID 14579739) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid
PubChem CID14579739
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1cc(Cl)c2oc(C(=O)O)c(C)c2c1O
InChIInChI=1S/C13H13ClO4/c1-3-4-7-5-8(14)12-9(10(7)15)6(2)11(18-12)13(16)17/h5,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyIJRWDUDAVKUCAI-UHFFFAOYSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid (CID 14579739) is 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid is CCCc1cc(Cl)c2oc(C(=O)O)c(C)c2c1O.
What is the InChIKey of 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid?
The InChIKey is IJRWDUDAVKUCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-4-7-5-8(14)12-9(10(7)15)6(2)11(18-12)13(16)17/h5,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid?
7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 14579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).