2-methyl-1-octyl-3-phenylmethoxypyridin-4-one

C21H29NO2 — CID 14956290

IUPAC2-methyl-1-octyl-3-phenylmethoxypyridin-4-one
SMILESCCCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C
InChIInChI=1S/C21H29NO2/c1-3-4-5-6-7-11-15-22-16-14-20(23)21(18(22)2)24-17-19-12-9-8-10-13-19/h8-10,12-14,16H,3-7,11,15,17H2,1-2H3
InChIKeyKMAWKRPSHQRKIQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.10
Rot. Bonds10

About 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one

2-methyl-1-octyl-3-phenylmethoxypyridin-4-one (PubChem CID 14956290) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name2-methyl-1-octyl-3-phenylmethoxypyridin-4-one
PubChem CID14956290
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-methyl-1-octyl-3-phenylmethoxypyridin-4-one
SMILESCCCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C
InChIInChI=1S/C21H29NO2/c1-3-4-5-6-7-11-15-22-16-14-20(23)21(18(22)2)24-17-19-12-9-8-10-13-19/h8-10,12-14,16H,3-7,11,15,17H2,1-2H3
InChIKeyKMAWKRPSHQRKIQ-UHFFFAOYSA-N
XLogP5.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
The IUPAC name of 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one (CID 14956290) is 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one is CCCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C.
What is the InChIKey of 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
The InChIKey is KMAWKRPSHQRKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-4-5-6-7-11-15-22-16-14-20(23)21(18(22)2)24-17-19-12-9-8-10-13-19/h8-10,12-14,16H,3-7,11,15,17H2,1-2H3.
What are the key properties of 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one?
2-methyl-1-octyl-3-phenylmethoxypyridin-4-one has a molecular weight of 327.47 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octyl-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 14956290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).