5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid

C17H19NO4 — CID 175903545

IUPAC5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)O)C1
InChIInChI=1S/C17H19NO4/c1-4-22-17(21)15-10-14(16(19)20)11(2)18(12(15)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyJSMIQSSBRCCJAR-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.09
Rot. Bonds4

About 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid

5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid (PubChem CID 175903545) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid
PubChem CID175903545
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)O)C1
InChIInChI=1S/C17H19NO4/c1-4-22-17(21)15-10-14(16(19)20)11(2)18(12(15)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyJSMIQSSBRCCJAR-UHFFFAOYSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid (CID 175903545) is 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid is CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)O)C1.
What is the InChIKey of 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid?
The InChIKey is JSMIQSSBRCCJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-22-17(21)15-10-14(16(19)20)11(2)18(12(15)3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid?
5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175903545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).