ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate

C21H19ClN2O4 — CID 123197322

IUPACethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C21H19ClN2O4/c1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26/h4-6,11-13,27H,3,9-10H2,1-2H3
InChIKeyMVGXGFWJLCXFRI-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.52
Rot. Bonds3

About ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate

ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate (PubChem CID 123197322) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
PubChem CID123197322
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Nameethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C21H19ClN2O4/c1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26/h4-6,11-13,27H,3,9-10H2,1-2H3
InChIKeyMVGXGFWJLCXFRI-UHFFFAOYSA-N
XLogP2.52
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate (CID 123197322) is ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1cc(Cl)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
The InChIKey is MVGXGFWJLCXFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26/h4-6,11-13,27H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 123197322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).