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

C21H15Cl3FNO3 — CID 163388157

IUPAC5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)c(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3FNO3/c1-3-26-10(2)17(11-4-7-14(23)16(25)9-11)20(27)18(21(28)29)19(26)12-5-6-13(22)15(24)8-12/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyFBTXQCBHBKIJNW-UHFFFAOYSA-N
MW454.71 g/mol
LogP6.31
Rot. Bonds4

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

5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388157) has the molecular formula C21H15Cl3FNO3 and a molecular weight of 454.71 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388157
Molecular FormulaC21H15Cl3FNO3
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC Name5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)c(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3FNO3/c1-3-26-10(2)17(11-4-7-14(23)16(25)9-11)20(27)18(21(28)29)19(26)12-5-6-13(22)15(24)8-12/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyFBTXQCBHBKIJNW-UHFFFAOYSA-N
XLogP6.31
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388157) is 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc(Cl)c(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is FBTXQCBHBKIJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3FNO3/c1-3-26-10(2)17(11-4-7-14(23)16(25)9-11)20(27)18(21(28)29)19(26)12-5-6-13(22)15(24)8-12/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 454.71 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).