ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate

C18H15NO3 — CID 144793874

IUPACethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate
SMILESC#Cc1cc2c(c(-c3cccc(C(=O)OCC)n3)c1)OCC2
InChIInChI=1S/C18H15NO3/c1-3-12-10-13-8-9-22-17(13)14(11-12)15-6-5-7-16(19-15)18(20)21-4-2/h1,5-7,10-11H,4,8-9H2,2H3
InChIKeyZJXPNZGNAOPFHK-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.84
Rot. Bonds3

About ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate

ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate (PubChem CID 144793874) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate
PubChem CID144793874
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Nameethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate
SMILESC#Cc1cc2c(c(-c3cccc(C(=O)OCC)n3)c1)OCC2
InChIInChI=1S/C18H15NO3/c1-3-12-10-13-8-9-22-17(13)14(11-12)15-6-5-7-16(19-15)18(20)21-4-2/h1,5-7,10-11H,4,8-9H2,2H3
InChIKeyZJXPNZGNAOPFHK-UHFFFAOYSA-N
XLogP2.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
ethyl 8-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxylate
CID 66685727
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
CID 143033870
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 6-(3-amino-5-methylphenyl)pyridine-2-carboxylate
CID 137423081
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate
CID 169487202
ethyl 6-[2-[2-[2-(4-methylphenyl)ethyl]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 143033845
ethyl 2,3-dihydrobenzo[f][1]benzofuran-6-carboxylate
CID 18769105

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate (CID 144793874) is ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate is C#Cc1cc2c(c(-c3cccc(C(=O)OCC)n3)c1)OCC2.
What is the InChIKey of ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate?
The InChIKey is ZJXPNZGNAOPFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-3-12-10-13-8-9-22-17(13)14(11-12)15-6-5-7-16(19-15)18(20)21-4-2/h1,5-7,10-11H,4,8-9H2,2H3.
What are the key properties of ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate?
ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-ethynyl-2,3-dihydro-1-benzofuran-7-yl)pyridine-2-carboxylate is sourced from PubChem (CID 144793874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).