2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid

C22H18Cl2FNO3 — CID 170604790

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccc(C)cc2F)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2FNO3/c1-3-26-15(9-13-5-4-12(2)8-18(13)25)11-19(27)20(22(28)29)21(26)14-6-7-16(23)17(24)10-14/h4-8,10-11H,3,9H2,1-2H3,(H,28,29)
InChIKeyDQDKJRVXLCJXKJ-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.58
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 170604790) has the molecular formula C22H18Cl2FNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID170604790
Molecular FormulaC22H18Cl2FNO3
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccc(C)cc2F)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2FNO3/c1-3-26-15(9-13-5-4-12(2)8-18(13)25)11-19(27)20(22(28)29)21(26)14-6-7-16(23)17(24)10-14/h4-8,10-11H,3,9H2,1-2H3,(H,28,29)
InChIKeyDQDKJRVXLCJXKJ-UHFFFAOYSA-N
XLogP5.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.58
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)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid (CID 170604790) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2ccc(C)cc2F)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is DQDKJRVXLCJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FNO3/c1-3-26-15(9-13-5-4-12(2)8-18(13)25)11-19(27)20(22(28)29)21(26)14-6-7-16(23)17(24)10-14/h4-8,10-11H,3,9H2,1-2H3,(H,28,29).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 434.29 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).