1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one

C22H23NO4 — CID 164856136

IUPAC1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCC2COCCO2)cc(=O)n1-c1cccc(C#CC2CC2)c1
InChIInChI=1S/C22H23NO4/c1-16-11-20(27-15-21-14-25-9-10-26-21)13-22(24)23(16)19-4-2-3-18(12-19)8-7-17-5-6-17/h2-4,11-13,17,21H,5-6,9-10,14-15H2,1H3
InChIKeyMVOPEJWCFROHMR-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.70
Rot. Bonds4

About 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one

1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one (PubChem CID 164856136) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
PubChem CID164856136
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCC2COCCO2)cc(=O)n1-c1cccc(C#CC2CC2)c1
InChIInChI=1S/C22H23NO4/c1-16-11-20(27-15-21-14-25-9-10-26-21)13-22(24)23(16)19-4-2-3-18(12-19)8-7-17-5-6-17/h2-4,11-13,17,21H,5-6,9-10,14-15H2,1H3
InChIKeyMVOPEJWCFROHMR-UHFFFAOYSA-N
XLogP2.70
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 167420546
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
CID 164856317
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one
CID 167420576
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
CID 164856413

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
The IUPAC name of 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one (CID 164856136) is 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one is Cc1cc(OCC2COCCO2)cc(=O)n1-c1cccc(C#CC2CC2)c1.
What is the InChIKey of 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
The InChIKey is MVOPEJWCFROHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-16-11-20(27-15-21-14-25-9-10-26-21)13-22(24)23(16)19-4-2-3-18(12-19)8-7-17-5-6-17/h2-4,11-13,17,21H,5-6,9-10,14-15H2,1H3.
What are the key properties of 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one has a molecular weight of 365.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one is sourced from PubChem (CID 164856136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).