3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one

C17H17NO6 — CID 102533829

IUPAC3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one
SMILESCOc1cc2c(cc1OC)C(c1c(O)cc(C)n(C)c1=O)OC2=O
InChIInChI=1S/C17H17NO6/c1-8-5-11(19)14(16(20)18(8)2)15-9-6-12(22-3)13(23-4)7-10(9)17(21)24-15/h5-7,15,19H,1-4H3
InChIKeyIIWDWXQHHFNASZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.68
Rot. Bonds3

About 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one

3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one (PubChem CID 102533829) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one
PubChem CID102533829
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one
SMILESCOc1cc2c(cc1OC)C(c1c(O)cc(C)n(C)c1=O)OC2=O
InChIInChI=1S/C17H17NO6/c1-8-5-11(19)14(16(20)18(8)2)15-9-6-12(22-3)13(23-4)7-10(9)17(21)24-15/h5-7,15,19H,1-4H3
InChIKeyIIWDWXQHHFNASZ-UHFFFAOYSA-N
XLogP1.68
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54720974
2-[4-hydroxy-6-methyl-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-1-pyridinyl]acetic acid
CID 54733655
(4S)-6,7-dimethyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428594
6,7-dimethoxy-2,3-dimethylisoquinolin-1-one
CID 5257820
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
4-hydroxy-6-methyl-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 54742081
5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
CID 162934362
5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 929149
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428741
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428479
(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide
CID 162060424

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one?
The IUPAC name of 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one (CID 102533829) is 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one?
The canonical SMILES for 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one is COc1cc2c(cc1OC)C(c1c(O)cc(C)n(C)c1=O)OC2=O.
What is the InChIKey of 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one?
The InChIKey is IIWDWXQHHFNASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-8-5-11(19)14(16(20)18(8)2)15-9-6-12(22-3)13(23-4)7-10(9)17(21)24-15/h5-7,15,19H,1-4H3.
What are the key properties of 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one?
3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one has a molecular weight of 331.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 102533829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).