4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid

C17H19NO4 — CID 82056220

IUPAC4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
SMILESCC(C)COc1cccn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C17H19NO4/c1-12(2)11-22-15-4-3-9-18(16(15)19)10-13-5-7-14(8-6-13)17(20)21/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyMJUXSQPQJNGEMM-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.63
Rot. Bonds6

About 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid

4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid (PubChem CID 82056220) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
PubChem CID82056220
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid
SMILESCC(C)COc1cccn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C17H19NO4/c1-12(2)11-22-15-4-3-9-18(16(15)19)10-13-5-7-14(8-6-13)17(20)21/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKeyMJUXSQPQJNGEMM-UHFFFAOYSA-N
XLogP2.63
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid (CID 82056220) is 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid is CC(C)COc1cccn(Cc2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
The InChIKey is MJUXSQPQJNGEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(2)11-22-15-4-3-9-18(16(15)19)10-13-5-7-14(8-6-13)17(20)21/h3-9,12H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid?
4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropoxy)-2-oxo-1-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 82056220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).