2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid

C21H17Cl2NO3 — CID 163387995

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccccc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3/c1-3-24-12(2)17(13-7-5-4-6-8-13)20(25)18(21(26)27)19(24)14-9-10-15(22)16(23)11-14/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyGDLHHAIIWIDQPN-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.52
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid (PubChem CID 163387995) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
PubChem CID163387995
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccccc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3/c1-3-24-12(2)17(13-7-5-4-6-8-13)20(25)18(21(26)27)19(24)14-9-10-15(22)16(23)11-14/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyGDLHHAIIWIDQPN-UHFFFAOYSA-N
XLogP5.52
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388102
2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388188
5-(3-chloro-4-methoxyphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387931
2-(3,4-dichlorophenyl)-1-ethyl-5-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388056
2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388125
5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388155
2-(3,4-dichlorophenyl)-5-(3-ethoxy-5-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388146
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxylic acid
CID 163388165
2-(3,4-dichlorophenyl)-5-(2,4-difluoro-3-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387936
5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387968
2-(3-chloro-4-nitrophenyl)-5-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388151
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075314

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid (CID 163387995) is 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid is CCn1c(C)c(-c2ccccc2)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-phenylpyridine-3-carboxylic acid?
The InChIKey is GDLHHAIIWIDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-3-24-12(2)17(13-7-5-4-6-8-13)20(25)18(21(26)27)19(24)14-9-10-15(22)16(23)11-14/h4-11H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid has a molecular weight of 402.28 g/mol, XLogP of 5.52, 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)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 163387995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).