2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde

C20H19NO3 — CID 170763199

IUPAC2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde
SMILESCc1cc(OCC=O)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C20H19NO3/c1-15-12-19(24-11-10-22)13-20(23)21(15)14-18-8-6-17(7-9-18)5-4-16-2-3-16/h6-10,12-13,16H,2-3,11,14H2,1H3
InChIKeyQSKGJTOQJCYVOA-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.54
Rot. Bonds5

About 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde

2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde (PubChem CID 170763199) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde.

Molecular Properties

Compound Name2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde
PubChem CID170763199
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde
SMILESCc1cc(OCC=O)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C20H19NO3/c1-15-12-19(24-11-10-22)13-20(23)21(15)14-18-8-6-17(7-9-18)5-4-16-2-3-16/h6-10,12-13,16H,2-3,11,14H2,1H3
InChIKeyQSKGJTOQJCYVOA-UHFFFAOYSA-N
XLogP2.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170763230
CID 170763230
CID 170763242
CID 170763242
CID 170763262
CID 170763262
CID 170763271
CID 170763271
CID 170763272
CID 170763272
CID 170763287
CID 170763287
CID 170763310
CID 170763310
CID 170763318
CID 170763318
CID 170763323
CID 170763323
CID 170763339
CID 170763339
CID 170763341
CID 170763341
CID 170763348
CID 170763348

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde?
The IUPAC name of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde (CID 170763199) is 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde.
What is the SMILES notation for 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde?
The canonical SMILES for 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde is Cc1cc(OCC=O)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde?
The InChIKey is QSKGJTOQJCYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-15-12-19(24-11-10-22)13-20(23)21(15)14-18-8-6-17(7-9-18)5-4-16-2-3-16/h6-10,12-13,16H,2-3,11,14H2,1H3.
What are the key properties of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde?
2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde has a molecular weight of 321.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde is sourced from PubChem (CID 170763199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).