1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one

C20H21NO4 — CID 153052471

IUPAC1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one
SMILESCC#CCOc1cc(C(=O)Cn2c(C)cc(=O)cc2C)ccc1OC
InChIInChI=1S/C20H21NO4/c1-5-6-9-25-20-12-16(7-8-19(20)24-4)18(23)13-21-14(2)10-17(22)11-15(21)3/h7-8,10-12H,9,13H2,1-4H3
InChIKeyVHVHSTUVZDNFLG-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.76
Rot. Bonds6

About 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one

1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one (PubChem CID 153052471) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one
PubChem CID153052471
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one
SMILESCC#CCOc1cc(C(=O)Cn2c(C)cc(=O)cc2C)ccc1OC
InChIInChI=1S/C20H21NO4/c1-5-6-9-25-20-12-16(7-8-19(20)24-4)18(23)13-21-14(2)10-17(22)11-15(21)3/h7-8,10-12H,9,13H2,1-4H3
InChIKeyVHVHSTUVZDNFLG-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.76
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-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-iminoethyl]-2,6-dimethylpyridin-4-one
CID 175391397
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1H-imidazol-2-one
CID 22456831
5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-methyl-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 5300216
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 21179267
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
2,3-bis(but-2-ynoxy)naphthalene
CID 155470576
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
2-but-2-ynoxybenzamide
CID 177469094
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one (CID 153052471) is 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one is CC#CCOc1cc(C(=O)Cn2c(C)cc(=O)cc2C)ccc1OC.
What is the InChIKey of 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one?
The InChIKey is VHVHSTUVZDNFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-5-6-9-25-20-12-16(7-8-19(20)24-4)18(23)13-21-14(2)10-17(22)11-15(21)3/h7-8,10-12H,9,13H2,1-4H3.
What are the key properties of 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one?
1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one has a molecular weight of 339.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-but-2-ynoxy-4-methoxyphenyl)-2-oxoethyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 153052471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).