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

C22H31NO3 — CID 156776486

IUPAC2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one
SMILESCCCCCCCCn1c(C)cc(=O)c(OCc2ccccc2)c1CO
InChIInChI=1S/C22H31NO3/c1-3-4-5-6-7-11-14-23-18(2)15-21(25)22(20(23)16-24)26-17-19-12-9-8-10-13-19/h8-10,12-13,15,24H,3-7,11,14,16-17H2,1-2H3
InChIKeyPLRJWMMEQGBSMG-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.59
Rot. Bonds11

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

2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one (PubChem CID 156776486) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one
PubChem CID156776486
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one
SMILESCCCCCCCCn1c(C)cc(=O)c(OCc2ccccc2)c1CO
InChIInChI=1S/C22H31NO3/c1-3-4-5-6-7-11-14-23-18(2)15-21(25)22(20(23)16-24)26-17-19-12-9-8-10-13-19/h8-10,12-13,15,24H,3-7,11,14,16-17H2,1-2H3
InChIKeyPLRJWMMEQGBSMG-UHFFFAOYSA-N
XLogP4.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-(hydroxymethyl)-6-methyl-3-phenylmethoxypyridin-4-one
CID 156776485
2-(hydroxymethyl)-6-methyl-1-(2-phenylethyl)-3-phenylmethoxypyridin-4-one
CID 156776484
2-butyl-1,6-dimethyl-3-phenylmethoxypyridin-4-one
CID 10913107
N-[(1-butyl-6-methyl-4-oxo-3-phenylmethoxy-2-pyridinyl)methyl]-3-methoxybenzamide
CID 167438203
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 66941827
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
The IUPAC name of 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one (CID 156776486) is 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one is CCCCCCCCn1c(C)cc(=O)c(OCc2ccccc2)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
The InChIKey is PLRJWMMEQGBSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-4-5-6-7-11-14-23-18(2)15-21(25)22(20(23)16-24)26-17-19-12-9-8-10-13-19/h8-10,12-13,15,24H,3-7,11,14,16-17H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one has a molecular weight of 357.49 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 156776486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).