2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide

C17H13ClN2O4 — CID 12041815

IUPAC2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccnc2Cl)c2cc(C(C)=O)oc12
InChIInChI=1S/C17H13ClN2O4/c1-9(21)14-8-11-10(5-6-13(23-2)15(11)24-14)17(22)20-12-4-3-7-19-16(12)18/h3-8H,1-2H3,(H,20,22)
InChIKeyQHCGTIDBZVWMRI-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.94
Rot. Bonds4

About 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide

2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide (PubChem CID 12041815) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide
PubChem CID12041815
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccnc2Cl)c2cc(C(C)=O)oc12
InChIInChI=1S/C17H13ClN2O4/c1-9(21)14-8-11-10(5-6-13(23-2)15(11)24-14)17(22)20-12-4-3-7-19-16(12)18/h3-8H,1-2H3,(H,20,22)
InChIKeyQHCGTIDBZVWMRI-UHFFFAOYSA-N
XLogP3.94
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide?
The IUPAC name of 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide (CID 12041815) is 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide.
What is the SMILES notation for 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide?
The canonical SMILES for 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide is COc1ccc(C(=O)Nc2cccnc2Cl)c2cc(C(C)=O)oc12.
What is the InChIKey of 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide?
The InChIKey is QHCGTIDBZVWMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-9(21)14-8-11-10(5-6-13(23-2)15(11)24-14)17(22)20-12-4-3-7-19-16(12)18/h3-8H,1-2H3,(H,20,22).
What are the key properties of 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide?
2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide has a molecular weight of 344.75 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2-chloro-3-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide is sourced from PubChem (CID 12041815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).