[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one

C33H36N2O8S — CID 158603990

IUPAC[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
SMILESCOc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C17H19NO5S.C16H17NO3/c1-12-9-15(19)10-13(2)18(12)8-7-14-5-6-16(22-3)17(11-14)23-24(4,20)21;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h5-11H,1-4H3;4-10,19H,1-3H3/b8-7+;7-6+
InChIKeyHVZIGPYJUCOOEV-JAIRJOOHSA-N
MW620.72 g/mol
LogP5.25
Rot. Bonds8

About [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one

[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one (PubChem CID 158603990) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
PubChem CID158603990
Molecular FormulaC33H36N2O8S
Molecular Weight620.72 g/mol
Exact Mass620.22
IUPAC Name[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
SMILESCOc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C17H19NO5S.C16H17NO3/c1-12-9-15(19)10-13(2)18(12)8-7-14-5-6-16(22-3)17(11-14)23-24(4,20)21;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h5-11H,1-4H3;4-10,19H,1-3H3/b8-7+;7-6+
InChIKeyHVZIGPYJUCOOEV-JAIRJOOHSA-N
XLogP5.25
TPSA126.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one 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

1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-methoxy-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 161399275
[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
CID 158523923
1-[(E)-2-(4-methoxy-3-propan-2-yloxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
CID 152503198
1-[2-(3-cyclopropyloxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
CID 155339298
1-[2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 175391390
5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 163428609
1-[2-[3-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 155339260
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
5-but-1-enyl-2-methoxyphenol
CID 154188368
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one (CID 158603990) is [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one is COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
The InChIKey is HVZIGPYJUCOOEV-JAIRJOOHSA-N. The full InChI is InChI=1S/C17H19NO5S.C16H17NO3/c1-12-9-15(19)10-13(2)18(12)8-7-14-5-6-16(22-3)17(11-14)23-24(4,20)21;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h5-11H,1-4H3;4-10,19H,1-3H3/b8-7+;7-6+.
What are the key properties of [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one?
[5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one has a molecular weight of 620.72 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethenyl]-2-methoxyphenyl] methanesulfonate;1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 158603990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).