2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid

C18H19NO4 — CID 67482672

IUPAC2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid
SMILESCC(Oc1cc(C(=O)O)cc2c1CC(C)(C)O2)c1ccccn1
InChIInChI=1S/C18H19NO4/c1-11(14-6-4-5-7-19-14)22-15-8-12(17(20)21)9-16-13(15)10-18(2,3)23-16/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyCKJDFUVMBPRKGQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.63
Rot. Bonds4

About 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid

2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid (PubChem CID 67482672) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid
PubChem CID67482672
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid
SMILESCC(Oc1cc(C(=O)O)cc2c1CC(C)(C)O2)c1ccccn1
InChIInChI=1S/C18H19NO4/c1-11(14-6-4-5-7-19-14)22-15-8-12(17(20)21)9-16-13(15)10-18(2,3)23-16/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyCKJDFUVMBPRKGQ-UHFFFAOYSA-N
XLogP3.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid (CID 67482672) is 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid is CC(Oc1cc(C(=O)O)cc2c1CC(C)(C)O2)c1ccccn1.
What is the InChIKey of 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid?
The InChIKey is CKJDFUVMBPRKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(14-6-4-5-7-19-14)22-15-8-12(17(20)21)9-16-13(15)10-18(2,3)23-16/h4-9,11H,10H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid?
2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 67482672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).