3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid

C34H50N2O4 — CID 14749997

IUPAC3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(CC(C#N)C(=O)O)cc1=O
InChIInChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-40-33-28-36(27-29-21-18-17-19-22-29)31(25-32(33)37)24-30(26-35)34(38)39/h17-19,21-22,25,28,30H,2-16,20,23-24,27H2,1H3,(H,38,39)
InChIKeyYQXOMOUVZOBEMV-UHFFFAOYSA-N
MW550.78 g/mol
LogP8.30
Rot. Bonds23

About 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid

3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid (PubChem CID 14749997) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid
PubChem CID14749997
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Name3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(CC(C#N)C(=O)O)cc1=O
InChIInChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-40-33-28-36(27-29-21-18-17-19-22-29)31(25-32(33)37)24-30(26-35)34(38)39/h17-19,21-22,25,28,30H,2-16,20,23-24,27H2,1H3,(H,38,39)
InChIKeyYQXOMOUVZOBEMV-UHFFFAOYSA-N
XLogP8.30
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid?
The IUPAC name of 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid (CID 14749997) is 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid.
What is the SMILES notation for 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid?
The canonical SMILES for 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid is CCCCCCCCCCCCCCCCCCOc1cn(Cc2ccccc2)c(CC(C#N)C(=O)O)cc1=O.
What is the InChIKey of 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid?
The InChIKey is YQXOMOUVZOBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-40-33-28-36(27-29-21-18-17-19-22-29)31(25-32(33)37)24-30(26-35)34(38)39/h17-19,21-22,25,28,30H,2-16,20,23-24,27H2,1H3,(H,38,39).
What are the key properties of 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid?
3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid has a molecular weight of 550.78 g/mol, XLogP of 8.30, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid is sourced from PubChem (CID 14749997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).