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'}

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Related Compounds

1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
CID 164856529
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
CID 164856524
1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
CID 164856016
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763366
1-[[3-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856066
1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856141
4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856063
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856062
3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol
CID 170763312
acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856211

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).