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

C17H18ClF2NO2 — CID 153451558

IUPAC3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC=CCOc1ccc(C2=CCC(Cl)C(=O)N2CC(F)F)c(C)c1
InChIInChI=1S/C17H18ClF2NO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20/h3-5,7,9,14,16H,1,6,8,10H2,2H3
InChIKeyOWDKSBZLGXICRX-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.01
Rot. Bonds6

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

3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one (PubChem CID 153451558) has the molecular formula C17H18ClF2NO2 and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
PubChem CID153451558
Molecular FormulaC17H18ClF2NO2
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC=CCOc1ccc(C2=CCC(Cl)C(=O)N2CC(F)F)c(C)c1
InChIInChI=1S/C17H18ClF2NO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20/h3-5,7,9,14,16H,1,6,8,10H2,2H3
InChIKeyOWDKSBZLGXICRX-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.01
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-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one (CID 153451558) is 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one is C=CCOc1ccc(C2=CCC(Cl)C(=O)N2CC(F)F)c(C)c1.
What is the InChIKey of 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
The InChIKey is OWDKSBZLGXICRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2NO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(18)17(22)21(15)10-16(19)20/h3-5,7,9,14,16H,1,6,8,10H2,2H3.
What are the key properties of 3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one?
3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one has a molecular weight of 341.79 g/mol, XLogP of 4.01, 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-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).