3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one

C24H33ClFNO2 — CID 54703886

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one
SMILESCCCCCCCCCCCCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C24H33ClFNO2/c1-2-3-4-5-6-7-8-9-10-11-16-27-17-15-23(28)20(24(27)29)18-19-21(25)13-12-14-22(19)26/h12-15,17,28H,2-11,16,18H2,1H3
InChIKeyJESUQIUNIXZQKH-UHFFFAOYSA-N
MW421.98 g/mol
LogP6.86
Rot. Bonds13

About 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one

3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one (PubChem CID 54703886) has the molecular formula C24H33ClFNO2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one
PubChem CID54703886
Molecular FormulaC24H33ClFNO2
Molecular Weight421.98 g/mol
Exact Mass421.22
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one
SMILESCCCCCCCCCCCCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C24H33ClFNO2/c1-2-3-4-5-6-7-8-9-10-11-16-27-17-15-23(28)20(24(27)29)18-19-21(25)13-12-14-22(19)26/h12-15,17,28H,2-11,16,18H2,1H3
InChIKeyJESUQIUNIXZQKH-UHFFFAOYSA-N
XLogP6.86
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorobenzyl)-1-cycloheptyl-4-hydroxy-2(1H)-pyridinone
CID 54693099
3-(2-chloro-6-fluorobenzyl)-1-cyclopropyl-4-hydroxy-2(1H)-pyridinone
CID 54696639
1-(3-chlorobenzyl)-3-(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54677652
3-(2-chloro-6-fluorobenzyl)-4-hydroxy-1-(3-morpholinopropyl)-2(1H)-pyridinone
CID 54682628
1-(4-chlorobenzyl)-3-(2,4-dichlorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54686149
3-(2,4-dichlorobenzyl)-4-hydroxy-1-(2,2,2-trifluoroethyl)-2(1H)-pyridinone
CID 54695991
1-allyl-3-(4-chlorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54686742
3-(4-chlorobenzyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2(1H)-pyridinone
CID 54695990
3-(2-chloro-6-fluorobenzyl)-4-hydroxy-1-(2-propynyl)-2(1H)-pyridinone
CID 54703882
3-(4-fluorobenzyl)-4-hydroxy-1-(3-methoxypropyl)-2(1H)-pyridinone
CID 54687587
1-cyclohexyl-3-(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54697817
1-(2,4-dichlorobenzyl)-3-(4-fluorobenzyl)-4-hydroxy-2(1H)-pyridinone
CID 54687591

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one (CID 54703886) is 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one is CCCCCCCCCCCCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one?
The InChIKey is JESUQIUNIXZQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFNO2/c1-2-3-4-5-6-7-8-9-10-11-16-27-17-15-23(28)20(24(27)29)18-19-21(25)13-12-14-22(19)26/h12-15,17,28H,2-11,16,18H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one?
3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one has a molecular weight of 421.98 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-1-dodecyl-4-hydroxypyridin-2-one is sourced from PubChem (CID 54703886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).