2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid

C23H18Cl2F3NO4 — CID 163388165

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cccc(OCC(F)(F)F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3NO4/c1-3-29-12(2)18(13-5-4-6-15(9-13)33-11-23(26,27)28)21(30)19(22(31)32)20(29)14-7-8-16(24)17(25)10-14/h4-10H,3,11H2,1-2H3,(H,31,32)
InChIKeyMORFJMYXCOWQAV-UHFFFAOYSA-N
MW500.30 g/mol
LogP6.46
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid (PubChem CID 163388165) has the molecular formula C23H18Cl2F3NO4 and a molecular weight of 500.30 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid
PubChem CID163388165
Molecular FormulaC23H18Cl2F3NO4
Molecular Weight500.30 g/mol
Exact Mass499.06
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cccc(OCC(F)(F)F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3NO4/c1-3-29-12(2)18(13-5-4-6-15(9-13)33-11-23(26,27)28)21(30)19(22(31)32)20(29)14-7-8-16(24)17(25)10-14/h4-10H,3,11H2,1-2H3,(H,31,32)
InChIKeyMORFJMYXCOWQAV-UHFFFAOYSA-N
XLogP6.46
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.30
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid (CID 163388165) is 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid is CCn1c(C)c(-c2cccc(OCC(F)(F)F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid?
The InChIKey is MORFJMYXCOWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO4/c1-3-29-12(2)18(13-5-4-6-15(9-13)33-11-23(26,27)28)21(30)19(22(31)32)20(29)14-7-8-16(24)17(25)10-14/h4-10H,3,11H2,1-2H3,(H,31,32).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid has a molecular weight of 500.30 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163388165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).