3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one

C16H14ClF4NO2 — CID 153451650

IUPAC3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC=CCOc1cc(F)c(C2=CCC(Cl)C(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C16H14ClF4NO2/c1-2-5-24-9-6-11(18)15(12(19)7-9)13-4-3-10(17)16(23)22(13)8-14(20)21/h2,4,6-7,10,14H,1,3,5,8H2
InChIKeyLAOKWPPNUZSYQW-UHFFFAOYSA-N
MW363.74 g/mol
LogP3.98
Rot. Bonds6

About 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one

3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one (PubChem CID 153451650) has the molecular formula C16H14ClF4NO2 and a molecular weight of 363.74 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
PubChem CID153451650
Molecular FormulaC16H14ClF4NO2
Molecular Weight363.74 g/mol
Exact Mass363.06
IUPAC Name3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC=CCOc1cc(F)c(C2=CCC(Cl)C(=O)N2CC(F)F)c(F)c1
InChIInChI=1S/C16H14ClF4NO2/c1-2-5-24-9-6-11(18)15(12(19)7-9)13-4-3-10(17)16(23)22(13)8-14(20)21/h2,4,6-7,10,14H,1,3,5,8H2
InChIKeyLAOKWPPNUZSYQW-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one (CID 153451650) is 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one is C=CCOc1cc(F)c(C2=CCC(Cl)C(=O)N2CC(F)F)c(F)c1.
What is the InChIKey of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
The InChIKey is LAOKWPPNUZSYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4NO2/c1-2-5-24-9-6-11(18)15(12(19)7-9)13-4-3-10(17)16(23)22(13)8-14(20)21/h2,4,6-7,10,14H,1,3,5,8H2.
What are the key properties of 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one has a molecular weight of 363.74 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,2-difluoroethyl)-6-(2,6-difluoro-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).