3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one

C22H23ClN2O3 — CID 69059401

IUPAC3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one
SMILESCCCCOc1ccc(-c2cc(=O)c(-c3c(C)[nH]c(C)c(Cl)c3=O)c[nH]2)cc1
InChIInChI=1S/C22H23ClN2O3/c1-4-5-10-28-16-8-6-15(7-9-16)18-11-19(26)17(12-24-18)20-13(2)25-14(3)21(23)22(20)27/h6-9,11-12H,4-5,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyHHUURYYOQYVFCY-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.85
Rot. Bonds6

About 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one

3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 69059401) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one
PubChem CID69059401
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one
SMILESCCCCOc1ccc(-c2cc(=O)c(-c3c(C)[nH]c(C)c(Cl)c3=O)c[nH]2)cc1
InChIInChI=1S/C22H23ClN2O3/c1-4-5-10-28-16-8-6-15(7-9-16)18-11-19(26)17(12-24-18)20-13(2)25-14(3)21(23)22(20)27/h6-9,11-12H,4-5,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyHHUURYYOQYVFCY-UHFFFAOYSA-N
XLogP4.85
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one with MolForge

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Related Compounds

3-chloro-5-[6-[2-fluoro-5-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one
CID 11847736
3-chloro-5-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one
CID 11847738
3-chloro-2,6-dimethyl-5-[4-oxo-6-[4-(trifluoromethoxy)phenoxy]-1H-pyridin-3-yl]-1H-pyridin-4-one
CID 11847708
2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
CID 139781822
3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44531206
[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate
CID 57043230
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
CID 69208522
6-(4-propoxyphenyl)-1H-pyridin-2-one
CID 103695252
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one (CID 69059401) is 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one is CCCCOc1ccc(-c2cc(=O)c(-c3c(C)[nH]c(C)c(Cl)c3=O)c[nH]2)cc1.
What is the InChIKey of 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is HHUURYYOQYVFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-4-5-10-28-16-8-6-15(7-9-16)18-11-19(26)17(12-24-18)20-13(2)25-14(3)21(23)22(20)27/h6-9,11-12H,4-5,10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one?
3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 398.89 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-butoxyphenyl)-4-oxo-1H-pyridin-3-yl]-5-chloro-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 69059401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).