1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one

C17H16ClNO2 — CID 82899386

IUPAC1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
SMILESO=c1ccccn1CCOc1ccc(C#CCCCl)cc1
InChIInChI=1S/C17H16ClNO2/c18-11-3-1-5-15-7-9-16(10-8-15)21-14-13-19-12-4-2-6-17(19)20/h2,4,6-10,12H,3,11,13-14H2
InChIKeyZJTVRQFJHCUAIG-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one

1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one (PubChem CID 82899386) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
PubChem CID82899386
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
SMILESO=c1ccccn1CCOc1ccc(C#CCCCl)cc1
InChIInChI=1S/C17H16ClNO2/c18-11-3-1-5-15-7-9-16(10-8-15)21-14-13-19-12-4-2-6-17(19)20/h2,4,6-10,12H,3,11,13-14H2
InChIKeyZJTVRQFJHCUAIG-UHFFFAOYSA-N
XLogP2.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
CID 82899391
2-[4-[2-(2-oxo-1-pyridinyl)ethoxy]phenyl]acetonitrile
CID 43289160
1-[2-(4-acetylphenoxy)ethyl]pyridin-2-one
CID 78986348
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
CID 61494281
1-(2-chloroethyl)pyridin-2-one;hydrochloride
CID 12704874
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
1-[2-[2-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyridin-2-one
CID 82899377
1-[2-[4-(3-oxobutyl)phenoxy]ethyl]pyridin-2-one
CID 82898830
2-methyl-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoic acid
CID 107671050
1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899383
2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one
CID 62849793
1-[2-(2-iodophenoxy)ethyl]pyridin-2-one
CID 78917316

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one (CID 82899386) is 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one is O=c1ccccn1CCOc1ccc(C#CCCCl)cc1.
What is the InChIKey of 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one?
The InChIKey is ZJTVRQFJHCUAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-11-3-1-5-15-7-9-16(10-8-15)21-14-13-19-12-4-2-6-17(19)20/h2,4,6-10,12H,3,11,13-14H2.
What are the key properties of 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one?
1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one has a molecular weight of 301.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one is sourced from PubChem (CID 82899386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).