4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol

C16H15NO2 — CID 60801476

IUPAC4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C16H15NO2/c18-10-2-1-5-14-6-3-8-16(11-14)19-13-15-7-4-9-17-12-15/h3-4,6-9,11-12,18H,2,10,13H2
InChIKeyKRZHYFCSJVFGPC-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.39
Rot. Bonds4

About 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol

4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol (PubChem CID 60801476) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
PubChem CID60801476
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C16H15NO2/c18-10-2-1-5-14-6-3-8-16(11-14)19-13-15-7-4-9-17-12-15/h3-4,6-9,11-12,18H,2,10,13H2
InChIKeyKRZHYFCSJVFGPC-UHFFFAOYSA-N
XLogP2.39
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
CID 81325601
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
3-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202970
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 106924439

Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol (CID 60801476) is 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(OCc2cccnc2)c1.
What is the InChIKey of 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is KRZHYFCSJVFGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-10-2-1-5-14-6-3-8-16(11-14)19-13-15-7-4-9-17-12-15/h3-4,6-9,11-12,18H,2,10,13H2.
What are the key properties of 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 60801476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).