hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate

C25H27NO3 — CID 101176091

IUPAChexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate
SMILESCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C25H27NO3/c1-3-4-5-9-16-29-25(28)21-17-22(19-14-12-18(2)13-15-19)26-24(27)23(21)20-10-7-6-8-11-20/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,26,27)
InChIKeyFNOGFBKVLXXJLJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.75
Rot. Bonds8

About hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate

hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate (PubChem CID 101176091) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namehexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate
PubChem CID101176091
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namehexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate
SMILESCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C25H27NO3/c1-3-4-5-9-16-29-25(28)21-17-22(19-14-12-18(2)13-15-19)26-24(27)23(21)20-10-7-6-8-11-20/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,26,27)
InChIKeyFNOGFBKVLXXJLJ-UHFFFAOYSA-N
XLogP5.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.75
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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Related Compounds

nonyl 2-(4-methylphenyl)benzoate
CID 90306403
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 175159920
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate?
The IUPAC name of hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate (CID 101176091) is hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate.
What is the SMILES notation for hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate?
The canonical SMILES for hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate is CCCCCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate?
The InChIKey is FNOGFBKVLXXJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-3-4-5-9-16-29-25(28)21-17-22(19-14-12-18(2)13-15-19)26-24(27)23(21)20-10-7-6-8-11-20/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,26,27).
What are the key properties of hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate?
hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-(4-methylphenyl)-2-oxo-3-phenyl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 101176091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).