1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one

C16H13ClFNO2 — CID 82899391

IUPAC1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
SMILESO=c1ccccn1CCOc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C16H13ClFNO2/c17-6-3-4-13-10-14(18)12-15(11-13)21-9-8-19-7-2-1-5-16(19)20/h1-2,5,7,10-12H,6,8-9H2
InChIKeyPCZDTPQXRCIIJD-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.66
Rot. Bonds4

About 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one

1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one (PubChem CID 82899391) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
PubChem CID82899391
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
SMILESO=c1ccccn1CCOc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C16H13ClFNO2/c17-6-3-4-13-10-14(18)12-15(11-13)21-9-8-19-7-2-1-5-16(19)20/h1-2,5,7,10-12H,6,8-9H2
InChIKeyPCZDTPQXRCIIJD-UHFFFAOYSA-N
XLogP2.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.66
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-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
CID 82899386
1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899383
2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
CID 81315158
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
CID 81325597
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
2-[4-[2-(2-oxo-1-pyridinyl)ethoxy]phenyl]acetonitrile
CID 43289160
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81314905
1-[2-(2-amino-5-fluorophenoxy)ethyl]pyridin-2-one
CID 82896589
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one (CID 82899391) is 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one is O=c1ccccn1CCOc1cc(F)cc(C#CCCl)c1.
What is the InChIKey of 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one?
The InChIKey is PCZDTPQXRCIIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-6-3-4-13-10-14(18)12-15(11-13)21-9-8-19-7-2-1-5-16(19)20/h1-2,5,7,10-12H,6,8-9H2.
What are the key properties of 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one?
1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one has a molecular weight of 305.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one is sourced from PubChem (CID 82899391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).