2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde

C17H15NO3 — CID 134692635

IUPAC2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde
SMILESC#Cc1ccc(CCc2ncc(CO)c(C=O)c2O)cc1
InChIInChI=1S/C17H15NO3/c1-2-12-3-5-13(6-4-12)7-8-16-17(21)15(11-20)14(10-19)9-18-16/h1,3-6,9,11,19,21H,7-8,10H2
InChIKeyUMUSSIWJLLUQNU-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.86
Rot. Bonds5

About 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde

2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde (PubChem CID 134692635) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde
PubChem CID134692635
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde
SMILESC#Cc1ccc(CCc2ncc(CO)c(C=O)c2O)cc1
InChIInChI=1S/C17H15NO3/c1-2-12-3-5-13(6-4-12)7-8-16-17(21)15(11-20)14(10-19)9-18-16/h1,3-6,9,11,19,21H,7-8,10H2
InChIKeyUMUSSIWJLLUQNU-UHFFFAOYSA-N
XLogP1.86
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde?
The IUPAC name of 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde (CID 134692635) is 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde?
The canonical SMILES for 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde is C#Cc1ccc(CCc2ncc(CO)c(C=O)c2O)cc1.
What is the InChIKey of 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde?
The InChIKey is UMUSSIWJLLUQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-12-3-5-13(6-4-12)7-8-16-17(21)15(11-20)14(10-19)9-18-16/h1,3-6,9,11,19,21H,7-8,10H2.
What are the key properties of 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde?
2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde has a molecular weight of 281.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethynylphenyl)ethyl]-3-hydroxy-5-(hydroxymethyl)pyridine-4-carbaldehyde is sourced from PubChem (CID 134692635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).