3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one

C26H37NO3 — CID 166530053

IUPAC3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
SMILESCCCCc1c(CCc2ccc(CCC)cc2)[nH]c(OCC2CCCCO2)cc1=O
InChIInChI=1S/C26H37NO3/c1-3-5-10-23-24(16-15-21-13-11-20(8-4-2)12-14-21)27-26(18-25(23)28)30-19-22-9-6-7-17-29-22/h11-14,18,22H,3-10,15-17,19H2,1-2H3,(H,27,28)
InChIKeyCUIQVZVQDYIAGN-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.40
Rot. Bonds11

About 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one

3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one (PubChem CID 166530053) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
PubChem CID166530053
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
SMILESCCCCc1c(CCc2ccc(CCC)cc2)[nH]c(OCC2CCCCO2)cc1=O
InChIInChI=1S/C26H37NO3/c1-3-5-10-23-24(16-15-21-13-11-20(8-4-2)12-14-21)27-26(18-25(23)28)30-19-22-9-6-7-17-29-22/h11-14,18,22H,3-10,15-17,19H2,1-2H3,(H,27,28)
InChIKeyCUIQVZVQDYIAGN-UHFFFAOYSA-N
XLogP5.40
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenyl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530024
3-(methylamino)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530038
6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-3-pyridin-4-yl-1H-pyridin-4-one
CID 166529992
3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166529871
2-(oxan-2-ylmethoxy)-7-(4-propylphenyl)-1H-quinolin-4-one
CID 166530031
methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
CID 166530000
7-hexoxy-2-(oxan-2-ylmethoxy)-1H-quinolin-4-one
CID 166529801
6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one
CID 166529808
2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile
CID 176645116
3-methyl-6-(oxan-2-ylmethoxy)-4-phenylmethoxy-2-[2-(4-propylphenyl)ethyl]pyridine
CID 166529965
4-butyl-N-(oxan-2-ylmethyl)aniline
CID 43403485
3-(oxan-2-yl)-1-(4-propylphenyl)propan-1-one
CID 63952320

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
The IUPAC name of 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one (CID 166530053) is 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
The canonical SMILES for 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one is CCCCc1c(CCc2ccc(CCC)cc2)[nH]c(OCC2CCCCO2)cc1=O.
What is the InChIKey of 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
The InChIKey is CUIQVZVQDYIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-5-10-23-24(16-15-21-13-11-20(8-4-2)12-14-21)27-26(18-25(23)28)30-19-22-9-6-7-17-29-22/h11-14,18,22H,3-10,15-17,19H2,1-2H3,(H,27,28).
What are the key properties of 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one has a molecular weight of 411.59 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one is sourced from PubChem (CID 166530053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).