methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate

C16H17NO3 — CID 67027252

IUPACmethyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(C)[nH]c2=O)cc1
InChIInChI=1S/C16H17NO3/c1-11-3-7-13(15(18)17-11)8-4-12-5-9-14(10-6-12)16(19)20-2/h3,5-7,9-10H,4,8H2,1-2H3,(H,17,18)
InChIKeyIOECAIVIPMUDOR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate

methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate (PubChem CID 67027252) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate
PubChem CID67027252
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccc(C)[nH]c2=O)cc1
InChIInChI=1S/C16H17NO3/c1-11-3-7-13(15(18)17-11)8-4-12-5-9-14(10-6-12)16(19)20-2/h3,5-7,9-10H,4,8H2,1-2H3,(H,17,18)
InChIKeyIOECAIVIPMUDOR-UHFFFAOYSA-N
XLogP2.26
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate (CID 67027252) is methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate is COC(=O)c1ccc(CCc2ccc(C)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate?
The InChIKey is IOECAIVIPMUDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-3-7-13(15(18)17-11)8-4-12-5-9-14(10-6-12)16(19)20-2/h3,5-7,9-10H,4,8H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate?
methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]benzoate is sourced from PubChem (CID 67027252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).