5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid

C28H20Cl2F4N2O5 — CID 157135187

IUPAC5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid
SMILESCCn1c(-c2c(F)cccc2F)c(C(=O)O)cc(Cl)c1=O.CCn1c(-c2c(F)cccc2F)c(C=O)cc(Cl)c1=O
InChIInChI=1S/C14H10ClF2NO3.C14H10ClF2NO2/c1-2-18-12(11-9(16)4-3-5-10(11)17)7(14(20)21)6-8(15)13(18)19;1-2-18-13(8(7-19)6-9(15)14(18)20)12-10(16)4-3-5-11(12)17/h3-6H,2H2,1H3,(H,20,21);3-7H,2H2,1H3
InChIKeyAJNQNGNIDJKONG-UHFFFAOYSA-N
MW611.38 g/mol
LogP6.44
Rot. Bonds6

About 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid

5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid (PubChem CID 157135187) has the molecular formula C28H20Cl2F4N2O5 and a molecular weight of 611.38 g/mol. Its IUPAC name is 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid
PubChem CID157135187
Molecular FormulaC28H20Cl2F4N2O5
Molecular Weight611.38 g/mol
Exact Mass610.07
IUPAC Name5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid
SMILESCCn1c(-c2c(F)cccc2F)c(C(=O)O)cc(Cl)c1=O.CCn1c(-c2c(F)cccc2F)c(C=O)cc(Cl)c1=O
InChIInChI=1S/C14H10ClF2NO3.C14H10ClF2NO2/c1-2-18-12(11-9(16)4-3-5-10(11)17)7(14(20)21)6-8(15)13(18)19;1-2-18-13(8(7-19)6-9(15)14(18)20)12-10(16)4-3-5-11(12)17/h3-6H,2H2,1H3,(H,20,21);3-7H,2H2,1H3
InChIKeyAJNQNGNIDJKONG-UHFFFAOYSA-N
XLogP6.44
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.38
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid (CID 157135187) is 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid is CCn1c(-c2c(F)cccc2F)c(C(=O)O)cc(Cl)c1=O.CCn1c(-c2c(F)cccc2F)c(C=O)cc(Cl)c1=O.
What is the InChIKey of 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is AJNQNGNIDJKONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO3.C14H10ClF2NO2/c1-2-18-12(11-9(16)4-3-5-10(11)17)7(14(20)21)6-8(15)13(18)19;1-2-18-13(8(7-19)6-9(15)14(18)20)12-10(16)4-3-5-11(12)17/h3-6H,2H2,1H3,(H,20,21);3-7H,2H2,1H3.
What are the key properties of 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid?
5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 611.38 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 157135187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).