methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate

C16H17NO4 — CID 54687871

IUPACmethyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O
InChIInChI=1S/C16H17NO4/c1-21-15(19)11-13-14(18)8-10-17(16(13)20)9-7-12-5-3-2-4-6-12/h2-6,8,10,18H,7,9,11H2,1H3
InChIKeyROIGSQKSHRESCF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate

methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate (PubChem CID 54687871) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate
PubChem CID54687871
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O
InChIInChI=1S/C16H17NO4/c1-21-15(19)11-13-14(18)8-10-17(16(13)20)9-7-12-5-3-2-4-6-12/h2-6,8,10,18H,7,9,11H2,1H3
InChIKeyROIGSQKSHRESCF-UHFFFAOYSA-N
XLogP1.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate 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 methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate (CID 54687871) is methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate is COC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O.
What is the InChIKey of methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate?
The InChIKey is ROIGSQKSHRESCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-15(19)11-13-14(18)8-10-17(16(13)20)9-7-12-5-3-2-4-6-12/h2-6,8,10,18H,7,9,11H2,1H3.
What are the key properties of methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate?
methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate has a molecular weight of 287.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 54687871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).