2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid

C23H21Cl2NO4 — CID 163388188

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(COC)cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2NO4/c1-4-26-13(2)19(15-7-5-14(6-8-15)12-30-3)22(27)20(23(28)29)21(26)16-9-10-17(24)18(25)11-16/h5-11H,4,12H2,1-3H3,(H,28,29)
InChIKeyQCMGHDVIYVLENG-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.66
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388188) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388188
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(COC)cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2NO4/c1-4-26-13(2)19(15-7-5-14(6-8-15)12-30-3)22(27)20(23(28)29)21(26)16-9-10-17(24)18(25)11-16/h5-11H,4,12H2,1-3H3,(H,28,29)
InChIKeyQCMGHDVIYVLENG-UHFFFAOYSA-N
XLogP5.66
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
CID 163387995
5-(3-chloro-4-methoxyphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387931
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-fluoro-3-methylphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388056
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-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388125
5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387968
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-(2,4-difluoro-3-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387936
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-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-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388188) is 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc(COC)cc2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is QCMGHDVIYVLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-4-26-13(2)19(15-7-5-14(6-8-15)12-30-3)22(27)20(23(28)29)21(26)16-9-10-17(24)18(25)11-16/h5-11H,4,12H2,1-3H3,(H,28,29).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 446.33 g/mol, XLogP of 5.66, 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-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).