undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate

C23H31NO3 — CID 175159920

IUPACundecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1c[nH]c(=O)cc1-c1ccccc1
InChIInChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-13-16-27-23(26)21-18-24-22(25)17-20(21)19-14-11-10-12-15-19/h10-12,14-15,17-18H,2-9,13,16H2,1H3,(H,24,25)
InChIKeyGFHXKZJORYCREC-UHFFFAOYSA-N
MW369.50 g/mol
LogP5.73
Rot. Bonds12

About undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate

undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate (PubChem CID 175159920) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameundecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
PubChem CID175159920
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Nameundecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1c[nH]c(=O)cc1-c1ccccc1
InChIInChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-13-16-27-23(26)21-18-24-22(25)17-20(21)19-14-11-10-12-15-19/h10-12,14-15,17-18H,2-9,13,16H2,1H3,(H,24,25)
InChIKeyGFHXKZJORYCREC-UHFFFAOYSA-N
XLogP5.73
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.73
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

tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
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
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286

Frequently Asked Questions

What is the IUPAC name of undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate (CID 175159920) is undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate is CCCCCCCCCCCOC(=O)c1c[nH]c(=O)cc1-c1ccccc1.
What is the InChIKey of undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is GFHXKZJORYCREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-13-16-27-23(26)21-18-24-22(25)17-20(21)19-14-11-10-12-15-19/h10-12,14-15,17-18H,2-9,13,16H2,1H3,(H,24,25).
What are the key properties of undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 369.50 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 175159920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).