3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one

C17H16BrF2NO2 — CID 153451323

IUPAC3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC(F)F)cc1
InChIInChI=1S/C17H16BrF2NO2/c1-2-3-10-23-13-6-4-12(5-7-13)15-9-8-14(18)17(22)21(15)11-16(19)20/h4-7,9,14,16H,8,10-11H2,1H3
InChIKeyJAHBAYOYNHKTMH-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.69
Rot. Bonds5

About 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one

3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one (PubChem CID 153451323) has the molecular formula C17H16BrF2NO2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
PubChem CID153451323
Molecular FormulaC17H16BrF2NO2
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC(F)F)cc1
InChIInChI=1S/C17H16BrF2NO2/c1-2-3-10-23-13-6-4-12(5-7-13)15-9-8-14(18)17(22)21(15)11-16(19)20/h4-7,9,14,16H,8,10-11H2,1H3
InChIKeyJAHBAYOYNHKTMH-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one (CID 153451323) is 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one is CC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC(F)F)cc1.
What is the InChIKey of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one?
The InChIKey is JAHBAYOYNHKTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO2/c1-2-3-10-23-13-6-4-12(5-7-13)15-9-8-14(18)17(22)21(15)11-16(19)20/h4-7,9,14,16H,8,10-11H2,1H3.
What are the key properties of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one?
3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one has a molecular weight of 384.22 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).