1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one

C18H23NO3 — CID 156776485

IUPAC1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one
SMILESCCCCn1c(C)cc(=O)c(OCc2ccccc2)c1CO
InChIInChI=1S/C18H23NO3/c1-3-4-10-19-14(2)11-17(21)18(16(19)12-20)22-13-15-8-6-5-7-9-15/h5-9,11,20H,3-4,10,12-13H2,1-2H3
InChIKeySUNLLUSKJGSSGI-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.03
Rot. Bonds7

About 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one

1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one (PubChem CID 156776485) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one
PubChem CID156776485
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one
SMILESCCCCn1c(C)cc(=O)c(OCc2ccccc2)c1CO
InChIInChI=1S/C18H23NO3/c1-3-4-10-19-14(2)11-17(21)18(16(19)12-20)22-13-15-8-6-5-7-9-15/h5-9,11,20H,3-4,10,12-13H2,1-2H3
InChIKeySUNLLUSKJGSSGI-UHFFFAOYSA-N
XLogP3.03
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one?
The IUPAC name of 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one (CID 156776485) is 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one is CCCCn1c(C)cc(=O)c(OCc2ccccc2)c1CO.
What is the InChIKey of 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one?
The InChIKey is SUNLLUSKJGSSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-4-10-19-14(2)11-17(21)18(16(19)12-20)22-13-15-8-6-5-7-9-15/h5-9,11,20H,3-4,10,12-13H2,1-2H3.
What are the key properties of 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one?
1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one has a molecular weight of 301.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 156776485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).