6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid

C34H38N2O6 — CID 159713447

IUPAC6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid
SMILESCCCCc1cc(=O)c(C(=O)O)c(-c2ccc(C)cc2)n1C.CCn1c(C)cc(=O)c(C(=O)O)c1-c1ccc(C)cc1
InChIInChI=1S/C18H21NO3.C16H17NO3/c1-4-5-6-14-11-15(20)16(18(21)22)17(19(14)3)13-9-7-12(2)8-10-13;1-4-17-11(3)9-13(18)14(16(19)20)15(17)12-7-5-10(2)6-8-12/h7-11H,4-6H2,1-3H3,(H,21,22);5-9H,4H2,1-3H3,(H,19,20)
InChIKeyMZDBHMZIXGVXRQ-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.25
Rot. Bonds8

About 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid

6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid (PubChem CID 159713447) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid
PubChem CID159713447
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid
SMILESCCCCc1cc(=O)c(C(=O)O)c(-c2ccc(C)cc2)n1C.CCn1c(C)cc(=O)c(C(=O)O)c1-c1ccc(C)cc1
InChIInChI=1S/C18H21NO3.C16H17NO3/c1-4-5-6-14-11-15(20)16(18(21)22)17(19(14)3)13-9-7-12(2)8-10-13;1-4-17-11(3)9-13(18)14(16(19)20)15(17)12-7-5-10(2)6-8-12/h7-11H,4-6H2,1-3H3,(H,21,22);5-9H,4H2,1-3H3,(H,19,20)
InChIKeyMZDBHMZIXGVXRQ-UHFFFAOYSA-N
XLogP6.25
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Fluorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075298
1-Ethyl-2-(4-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075299
2-(3-Fluorophenyl)-1,6-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075308
1-Ethyl-2-(3-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075309
6-(4-Fluorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075326
1,2-Dimethyl-4-oxo-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 14075343
1-Methyl-2,6-di(4'-fluorophenyl)-4-oxonicotinic acid
CID 14075374
1-Methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid
CID 22159845
1-Benzyl-4-oxo-2-propyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 22159861
2,6-Bis(3-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
CID 22159868
2-(4-Fluorophenyl)-1-methyl-4-oxo-6-phenylpyridine-3-carboxylic acid
CID 22159869
6-(4-Fluorophenyl)-1,5-dimethyl-4-oxo-2-propylpyridine-3-carboxylic acid
CID 22159898

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid (CID 159713447) is 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid is CCCCc1cc(=O)c(C(=O)O)c(-c2ccc(C)cc2)n1C.CCn1c(C)cc(=O)c(C(=O)O)c1-c1ccc(C)cc1.
What is the InChIKey of 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid?
The InChIKey is MZDBHMZIXGVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C16H17NO3/c1-4-5-6-14-11-15(20)16(18(21)22)17(19(14)3)13-9-7-12(2)8-10-13;1-4-17-11(3)9-13(18)14(16(19)20)15(17)12-7-5-10(2)6-8-12/h7-11H,4-6H2,1-3H3,(H,21,22);5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid?
6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid has a molecular weight of 570.69 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid;1-ethyl-6-methyl-2-(4-methylphenyl)-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 159713447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).