6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one

C18H18F3NO2 — CID 153451135

IUPAC6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(C)C(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C18H18F3NO2/c1-3-4-9-24-13-6-7-14(15(19)10-13)16-8-5-12(2)18(23)22(16)11-17(20)21/h6-8,10,12,17H,5,9,11H2,1-2H3
InChIKeyYEDSTXUDOSPVTB-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.70
Rot. Bonds5

About 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one

6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one (PubChem CID 153451135) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one
PubChem CID153451135
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(C)C(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C18H18F3NO2/c1-3-4-9-24-13-6-7-14(15(19)10-13)16-8-5-12(2)18(23)22(16)11-17(20)21/h6-8,10,12,17H,5,9,11H2,1-2H3
InChIKeyYEDSTXUDOSPVTB-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
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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Related Compounds

1-(2,2-difluoroethyl)-6-(4-ethoxy-2-methylphenyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153451404
3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
CID 153451323
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451949
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
CID 153450943
1-(2,2-difluoroethyl)-6-(4-ethoxyphenyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153450449
3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451057
1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451508
6-(4-but-2-ynoxy-2-methylphenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451589
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153450826
3-bromo-6-(4-but-2-ynoxy-2-chlorophenyl)-1-ethyl-3,4-dihydropyridin-2-one
CID 153451291
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]-3,4-dihydropyridin-2-one
CID 153450917
6-(4-ethoxy-2-fluorophenyl)-1-ethyl-3-iodo-3,4-dihydropyridin-2-one
CID 153451550

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one?
The IUPAC name of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one (CID 153451135) is 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one is CC#CCOc1ccc(C2=CCC(C)C(=O)N2CC(F)F)c(F)c1.
What is the InChIKey of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one?
The InChIKey is YEDSTXUDOSPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-3-4-9-24-13-6-7-14(15(19)10-13)16-8-5-12(2)18(23)22(16)11-17(20)21/h6-8,10,12,17H,5,9,11H2,1-2H3.
What are the key properties of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one?
6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one has a molecular weight of 337.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).