2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid

C19H22ClNO3 — CID 22159948

IUPAC2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCCCCCn1c(C)cc(=O)c(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO3/c1-3-4-5-6-10-21-13(2)11-16(22)17(19(23)24)18(21)14-8-7-9-15(20)12-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,23,24)
InChIKeyPVJMHWMFCHRLHZ-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.76
Rot. Bonds7

About 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid

2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 22159948) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID22159948
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCCCCCn1c(C)cc(=O)c(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO3/c1-3-4-5-6-10-21-13(2)11-16(22)17(19(23)24)18(21)14-8-7-9-15(20)12-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,23,24)
InChIKeyPVJMHWMFCHRLHZ-UHFFFAOYSA-N
XLogP4.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 22159948) is 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCCCCCn1c(C)cc(=O)c(C(=O)O)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is PVJMHWMFCHRLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-3-4-5-6-10-21-13(2)11-16(22)17(19(23)24)18(21)14-8-7-9-15(20)12-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid?
2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 347.84 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-hexyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 22159948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).