1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one

C17H16F2INO2 — CID 153451508

IUPAC1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC#CCOc1ccc(C2=CCC(I)C(=O)N2CC(F)F)c(C)c1
InChIInChI=1S/C17H16F2INO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(20)17(22)21(15)10-16(18)19/h1,4-5,7,9,14,16H,6,8,10H2,2H3
InChIKeyJMPQBZZASUGVSU-UHFFFAOYSA-N
MW431.22 g/mol
LogP3.65
Rot. Bonds5

About 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one

1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one (PubChem CID 153451508) has the molecular formula C17H16F2INO2 and a molecular weight of 431.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
PubChem CID153451508
Molecular FormulaC17H16F2INO2
Molecular Weight431.22 g/mol
Exact Mass431.02
IUPAC Name1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
SMILESC#CCOc1ccc(C2=CCC(I)C(=O)N2CC(F)F)c(C)c1
InChIInChI=1S/C17H16F2INO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(20)17(22)21(15)10-16(18)19/h1,4-5,7,9,14,16H,6,8,10H2,2H3
InChIKeyJMPQBZZASUGVSU-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451057
1-ethyl-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one
CID 153450365
1-(2,2-difluoroethyl)-6-(4-ethoxy-2-methylphenyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153451404
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]-3,4-dihydropyridin-2-one
CID 153450917
3-chloro-1-(2,2-difluoroethyl)-6-(2-methyl-4-prop-2-enoxyphenyl)-3,4-dihydropyridin-2-one
CID 153451558
1-(2,2-difluoroethyl)-6-(4-ethoxyphenyl)-3-iodo-3,4-dihydropyridin-2-one
CID 153451934
6-(4-ethoxy-2-fluorophenyl)-1-ethyl-3-iodo-3,4-dihydropyridin-2-one
CID 153451550
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-fluorophenyl)-1-(2,2-difluoroethyl)-3-methyl-3,4-dihydropyridin-2-one
CID 153451135
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
CID 153450545
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
CID 153450535
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-3-iodo-3,4-dihydropyridin-2-one
CID 153450451

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one (CID 153451508) is 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one is C#CCOc1ccc(C2=CCC(I)C(=O)N2CC(F)F)c(C)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
The InChIKey is JMPQBZZASUGVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2INO2/c1-3-8-23-12-4-5-13(11(2)9-12)15-7-6-14(20)17(22)21(15)10-16(18)19/h1,4-5,7,9,14,16H,6,8,10H2,2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one?
1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one has a molecular weight of 431.22 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-iodo-6-(2-methyl-4-prop-2-ynoxyphenyl)-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).