6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one

C24H33NO7S — CID 166529808

IUPAC6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one
SMILESCCc1c(CCc2ccc(OCCCS(C)(=O)=O)cc2)[nH]c(OCC2COCCO2)cc1=O
InChIInChI=1S/C24H33NO7S/c1-3-21-22(25-24(15-23(21)26)32-17-20-16-29-12-13-31-20)10-7-18-5-8-19(9-6-18)30-11-4-14-33(2,27)28/h5-6,8-9,15,20H,3-4,7,10-14,16-17H2,1-2H3,(H,25,26)
InChIKeyDRRDHFHAMYDEOU-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.33
Rot. Bonds12

About 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one

6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one (PubChem CID 166529808) has the molecular formula C24H33NO7S and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one
PubChem CID166529808
Molecular FormulaC24H33NO7S
Molecular Weight479.60 g/mol
Exact Mass479.20
IUPAC Name6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one
SMILESCCc1c(CCc2ccc(OCCCS(C)(=O)=O)cc2)[nH]c(OCC2COCCO2)cc1=O
InChIInChI=1S/C24H33NO7S/c1-3-21-22(25-24(15-23(21)26)32-17-20-16-29-12-13-31-20)10-7-18-5-8-19(9-6-18)30-11-4-14-33(2,27)28/h5-6,8-9,15,20H,3-4,7,10-14,16-17H2,1-2H3,(H,25,26)
InChIKeyDRRDHFHAMYDEOU-UHFFFAOYSA-N
XLogP2.33
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one with MolForge

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Related Compounds

3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530053
2-(1,4-dioxan-2-ylmethoxy)-7-(4-ethoxyphenyl)-1H-quinolin-4-one
CID 166529900
2-[4-[2-[6-(1,4-dioxan-2-ylmethoxy)-3-methyl-4-oxo-1H-pyridin-2-yl]ethynyl]phenoxy]ethylazanium
CID 176645114
2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one
CID 176645115
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane
CID 166529868
methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
CID 166530000
3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166529871
2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 63190771
6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-3-pyridin-4-yl-1H-pyridin-4-one
CID 166529992
3-(2-methylphenyl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530024
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one?
The IUPAC name of 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one (CID 166529808) is 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one.
What is the SMILES notation for 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one?
The canonical SMILES for 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one is CCc1c(CCc2ccc(OCCCS(C)(=O)=O)cc2)[nH]c(OCC2COCCO2)cc1=O.
What is the InChIKey of 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one?
The InChIKey is DRRDHFHAMYDEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO7S/c1-3-21-22(25-24(15-23(21)26)32-17-20-16-29-12-13-31-20)10-7-18-5-8-19(9-6-18)30-11-4-14-33(2,27)28/h5-6,8-9,15,20H,3-4,7,10-14,16-17H2,1-2H3,(H,25,26).
What are the key properties of 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one?
6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one has a molecular weight of 479.60 g/mol, XLogP of 2.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one is sourced from PubChem (CID 166529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).