3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate

C17H19NO4 — CID 10266853

IUPAC3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCn2ccc(=O)c(O)c2C)cc1
InChIInChI=1S/C17H19NO4/c1-12-4-6-14(7-5-12)17(21)22-11-3-9-18-10-8-15(19)16(20)13(18)2/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyNJUGXWXXRXFEEJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.42
Rot. Bonds5

About 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate

3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate (PubChem CID 10266853) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate.

Molecular Properties

Compound Name3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate
PubChem CID10266853
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCn2ccc(=O)c(O)c2C)cc1
InChIInChI=1S/C17H19NO4/c1-12-4-6-14(7-5-12)17(21)22-11-3-9-18-10-8-15(19)16(20)13(18)2/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyNJUGXWXXRXFEEJ-UHFFFAOYSA-N
XLogP2.42
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate 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 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate?
The IUPAC name of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate (CID 10266853) is 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate.
What is the SMILES notation for 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate?
The canonical SMILES for 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate is Cc1ccc(C(=O)OCCCn2ccc(=O)c(O)c2C)cc1.
What is the InChIKey of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate?
The InChIKey is NJUGXWXXRXFEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-4-6-14(7-5-12)17(21)22-11-3-9-18-10-8-15(19)16(20)13(18)2/h4-8,10,20H,3,9,11H2,1-2H3.
What are the key properties of 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate?
3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate has a molecular weight of 301.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propyl 4-methylbenzoate is sourced from PubChem (CID 10266853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).