2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C21H15Cl2F2NO3 — CID 163388102

IUPAC2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cc(F)cc(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2F2NO3/c1-3-26-10(2)17(12-6-13(24)9-14(25)7-12)20(27)18(21(28)29)19(26)11-4-5-15(22)16(23)8-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeySXJJNOOPCDJGHA-UHFFFAOYSA-N
MW438.26 g/mol
LogP5.79
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388102) has the molecular formula C21H15Cl2F2NO3 and a molecular weight of 438.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388102
Molecular FormulaC21H15Cl2F2NO3
Molecular Weight438.26 g/mol
Exact Mass437.04
IUPAC Name2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cc(F)cc(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2F2NO3/c1-3-26-10(2)17(12-6-13(24)9-14(25)7-12)20(27)18(21(28)29)19(26)11-4-5-15(22)16(23)8-11/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeySXJJNOOPCDJGHA-UHFFFAOYSA-N
XLogP5.79
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.26
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388102) is 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2cc(F)cc(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is SXJJNOOPCDJGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2NO3/c1-3-26-10(2)17(12-6-13(24)9-14(25)7-12)20(27)18(21(28)29)19(26)11-4-5-15(22)16(23)8-11/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 438.26 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).