2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C29H26Cl2N2O6 — CID 160753306

IUPAC2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)cc(=O)c(C(=O)O)c1-c1cccc(Cl)c1.Cc1cc(=O)c(C(=O)O)c(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C15H14ClNO3.C14H12ClNO3/c1-3-17-9(2)7-12(18)13(15(19)20)14(17)10-5-4-6-11(16)8-10;1-8-6-11(17)12(14(18)19)13(16(8)2)9-4-3-5-10(15)7-9/h4-8H,3H2,1-2H3,(H,19,20);3-7H,1-2H3,(H,18,19)
InChIKeyRXCJMPIWTRYEKN-UHFFFAOYSA-N
MW569.44 g/mol
LogP5.91
Rot. Bonds5

About 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 160753306) has the molecular formula C29H26Cl2N2O6 and a molecular weight of 569.44 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID160753306
Molecular FormulaC29H26Cl2N2O6
Molecular Weight569.44 g/mol
Exact Mass568.12
IUPAC Name2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)cc(=O)c(C(=O)O)c1-c1cccc(Cl)c1.Cc1cc(=O)c(C(=O)O)c(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C15H14ClNO3.C14H12ClNO3/c1-3-17-9(2)7-12(18)13(15(19)20)14(17)10-5-4-6-11(16)8-10;1-8-6-11(17)12(14(18)19)13(16(8)2)9-4-3-5-10(15)7-9/h4-8H,3H2,1-2H3,(H,19,20);3-7H,1-2H3,(H,18,19)
InChIKeyRXCJMPIWTRYEKN-UHFFFAOYSA-N
XLogP5.91
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.44
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 160753306) is 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)cc(=O)c(C(=O)O)c1-c1cccc(Cl)c1.Cc1cc(=O)c(C(=O)O)c(-c2cccc(Cl)c2)n1C.
What is the InChIKey of 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is RXCJMPIWTRYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3.C14H12ClNO3/c1-3-17-9(2)7-12(18)13(15(19)20)14(17)10-5-4-6-11(16)8-10;1-8-6-11(17)12(14(18)19)13(16(8)2)9-4-3-5-10(15)7-9/h4-8H,3H2,1-2H3,(H,19,20);3-7H,1-2H3,(H,18,19).
What are the key properties of 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 569.44 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid;2-(3-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 160753306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).