ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate

C26H27NO3 — CID 67762810

IUPACethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2OC2C3CC4CC(C3)CC2C4)nc1
InChIInChI=1S/C26H27NO3/c1-2-29-26(28)20-8-10-23(27-16-20)9-7-19-5-3-4-6-24(19)30-25-21-12-17-11-18(14-21)15-22(25)13-17/h3-6,8,10,16-18,21-22,25H,2,11-15H2,1H3
InChIKeyJGDBHZMUUYNAFJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.86
Rot. Bonds4

About ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate

ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate (PubChem CID 67762810) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate
PubChem CID67762810
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nameethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccccc2OC2C3CC4CC(C3)CC2C4)nc1
InChIInChI=1S/C26H27NO3/c1-2-29-26(28)20-8-10-23(27-16-20)9-7-19-5-3-4-6-24(19)30-25-21-12-17-11-18(14-21)15-22(25)13-17/h3-6,8,10,16-18,21-22,25H,2,11-15H2,1H3
InChIKeyJGDBHZMUUYNAFJ-UHFFFAOYSA-N
XLogP4.86
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate (CID 67762810) is ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#Cc2ccccc2OC2C3CC4CC(C3)CC2C4)nc1.
What is the InChIKey of ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate?
The InChIKey is JGDBHZMUUYNAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-29-26(28)20-8-10-23(27-16-20)9-7-19-5-3-4-6-24(19)30-25-21-12-17-11-18(14-21)15-22(25)13-17/h3-6,8,10,16-18,21-22,25H,2,11-15H2,1H3.
What are the key properties of ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 67762810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).