2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine

C20H21NO3 — CID 14985911

IUPAC2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine
SMILESCOC1(c2cccc(OCC#Cc3ccccn3)c2)CCOCC1
InChIInChI=1S/C20H21NO3/c1-22-20(10-14-23-15-11-20)17-6-4-9-19(16-17)24-13-5-8-18-7-2-3-12-21-18/h2-4,6-7,9,12,16H,10-11,13-15H2,1H3
InChIKeyJLQFHXDTYXHBJR-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.16
Rot. Bonds4

About 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine

2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine (PubChem CID 14985911) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine.

Molecular Properties

Compound Name2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine
PubChem CID14985911
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine
SMILESCOC1(c2cccc(OCC#Cc3ccccn3)c2)CCOCC1
InChIInChI=1S/C20H21NO3/c1-22-20(10-14-23-15-11-20)17-6-4-9-19(16-17)24-13-5-8-18-7-2-3-12-21-18/h2-4,6-7,9,12,16H,10-11,13-15H2,1H3
InChIKeyJLQFHXDTYXHBJR-UHFFFAOYSA-N
XLogP3.16
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.16
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 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine?
The IUPAC name of 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine (CID 14985911) is 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine.
What is the SMILES notation for 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine?
The canonical SMILES for 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine is COC1(c2cccc(OCC#Cc3ccccn3)c2)CCOCC1.
What is the InChIKey of 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine?
The InChIKey is JLQFHXDTYXHBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-22-20(10-14-23-15-11-20)17-6-4-9-19(16-17)24-13-5-8-18-7-2-3-12-21-18/h2-4,6-7,9,12,16H,10-11,13-15H2,1H3.
What are the key properties of 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine?
2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine has a molecular weight of 323.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]pyridine is sourced from PubChem (CID 14985911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).