5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid

C28H22Cl2F2N2O5 — CID 159077683

IUPAC5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid
SMILESCCn1c(-c2ccc(F)cc2)c(C(=O)O)cc(Cl)c1=O.CCn1c(-c2ccc(F)cc2)c(C=O)cc(Cl)c1=O
InChIInChI=1S/C14H11ClFNO3.C14H11ClFNO2/c1-2-17-12(8-3-5-9(16)6-4-8)10(14(19)20)7-11(15)13(17)18;1-2-17-13(9-3-5-11(16)6-4-9)10(8-18)7-12(15)14(17)19/h3-7H,2H2,1H3,(H,19,20);3-8H,2H2,1H3
InChIKeyKALNFSZNLRQOAH-UHFFFAOYSA-N
MW575.40 g/mol
LogP6.17
Rot. Bonds6

About 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid

5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 159077683) has the molecular formula C28H22Cl2F2N2O5 and a molecular weight of 575.40 g/mol. Its IUPAC name is 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid
PubChem CID159077683
Molecular FormulaC28H22Cl2F2N2O5
Molecular Weight575.40 g/mol
Exact Mass574.09
IUPAC Name5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid
SMILESCCn1c(-c2ccc(F)cc2)c(C(=O)O)cc(Cl)c1=O.CCn1c(-c2ccc(F)cc2)c(C=O)cc(Cl)c1=O
InChIInChI=1S/C14H11ClFNO3.C14H11ClFNO2/c1-2-17-12(8-3-5-9(16)6-4-8)10(14(19)20)7-11(15)13(17)18;1-2-17-13(9-3-5-11(16)6-4-9)10(8-18)7-12(15)14(17)19/h3-7H,2H2,1H3,(H,19,20);3-8H,2H2,1H3
InChIKeyKALNFSZNLRQOAH-UHFFFAOYSA-N
XLogP6.17
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.40
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-chloro-5-(2-chloro-3-pyridinyl)-1-ethyl-6-(4-fluorophenyl)pyridin-2-one
CID 142405829
3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452921
5-(2-chloro-3,5-difluorophenyl)-1-ethyl-6-(4-fluorophenyl)-3-methylpyridin-2-one
CID 135276093
3-chloro-1-ethyl-5-(N-methoxy-C-propan-2-ylcarbonimidoyl)-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142496618
2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388102
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
6-(4-fluorophenyl)-2-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 82099792
3-ethyl-6-(4-fluorophenyl)-1H-pyrimidine-2,4-dione
CID 122239134
3-chloro-1-ethyl-5-(2,2,2-trifluoro-1-methoxyethyl)-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452810
3-chloro-6-(2,6-difluorophenyl)-1-ethyl-5-(1-hydroxy-2-methylpropyl)pyridin-2-one
CID 142452813
3-ethyl-8-fluoro-2,4-dioxo-1H-quinazoline-7-carbaldehyde
CID 168957479

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid (CID 159077683) is 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid is CCn1c(-c2ccc(F)cc2)c(C(=O)O)cc(Cl)c1=O.CCn1c(-c2ccc(F)cc2)c(C=O)cc(Cl)c1=O.
What is the InChIKey of 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is KALNFSZNLRQOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3.C14H11ClFNO2/c1-2-17-12(8-3-5-9(16)6-4-8)10(14(19)20)7-11(15)13(17)18;1-2-17-13(9-3-5-11(16)6-4-9)10(8-18)7-12(15)14(17)19/h3-7H,2H2,1H3,(H,19,20);3-8H,2H2,1H3.
What are the key properties of 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid?
5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 575.40 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carbaldehyde;5-chloro-1-ethyl-2-(4-fluorophenyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 159077683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).