1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one

C17H21NO3 — CID 158247529

IUPAC1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one
SMILESCOCCCCc1ccn(Cc2ccccc2)c(=O)c1O
InChIInChI=1S/C17H21NO3/c1-21-12-6-5-9-15-10-11-18(17(20)16(15)19)13-14-7-3-2-4-8-14/h2-4,7-8,10-11,19H,5-6,9,12-13H2,1H3
InChIKeyGNTCEDKZAHAFIR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds7

About 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one

1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one (PubChem CID 158247529) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one
PubChem CID158247529
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one
SMILESCOCCCCc1ccn(Cc2ccccc2)c(=O)c1O
InChIInChI=1S/C17H21NO3/c1-21-12-6-5-9-15-10-11-18(17(20)16(15)19)13-14-7-3-2-4-8-14/h2-4,7-8,10-11,19H,5-6,9,12-13H2,1H3
InChIKeyGNTCEDKZAHAFIR-UHFFFAOYSA-N
XLogP2.57
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one (CID 158247529) is 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one is COCCCCc1ccn(Cc2ccccc2)c(=O)c1O.
What is the InChIKey of 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one?
The InChIKey is GNTCEDKZAHAFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-12-6-5-9-15-10-11-18(17(20)16(15)19)13-14-7-3-2-4-8-14/h2-4,7-8,10-11,19H,5-6,9,12-13H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one?
1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-4-(4-methoxybutyl)pyridin-2-one is sourced from PubChem (CID 158247529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).