5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine

C19H19NO — CID 143958220

IUPAC5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine
SMILESC#Cc1cccc(-c2ccc(CC3CCOCC3)nc2)c1
InChIInChI=1S/C19H19NO/c1-2-15-4-3-5-17(12-15)18-6-7-19(20-14-18)13-16-8-10-21-11-9-16/h1,3-7,12,14,16H,8-11,13H2
InChIKeyYEFDSCXDFYVHPC-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.70
Rot. Bonds3

About 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine

5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine (PubChem CID 143958220) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine.

Molecular Properties

Compound Name5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine
PubChem CID143958220
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine
SMILESC#Cc1cccc(-c2ccc(CC3CCOCC3)nc2)c1
InChIInChI=1S/C19H19NO/c1-2-15-4-3-5-17(12-15)18-6-7-19(20-14-18)13-16-8-10-21-11-9-16/h1,3-7,12,14,16H,8-11,13H2
InChIKeyYEFDSCXDFYVHPC-UHFFFAOYSA-N
XLogP3.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine?
The IUPAC name of 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine (CID 143958220) is 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine.
What is the SMILES notation for 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine?
The canonical SMILES for 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine is C#Cc1cccc(-c2ccc(CC3CCOCC3)nc2)c1.
What is the InChIKey of 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine?
The InChIKey is YEFDSCXDFYVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-2-15-4-3-5-17(12-15)18-6-7-19(20-14-18)13-16-8-10-21-11-9-16/h1,3-7,12,14,16H,8-11,13H2.
What are the key properties of 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine?
5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine has a molecular weight of 277.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine is sourced from PubChem (CID 143958220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).