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

C34H38N2O6S — CID 161399275

IUPAC1-[(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
SMILESCOc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OCSC
InChIInChI=1S/C18H21NO3S.C16H17NO3/c1-13-9-16(20)10-14(2)19(13)8-7-15-5-6-17(21-3)18(11-15)22-12-23-4;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h5-11H,12H2,1-4H3;4-10,19H,1-3H3/b8-7+;7-6+
InChIKeyVUAFMMXFZWKYJP-JAIRJOOHSA-N
MW602.75 g/mol
LogP6.61
Rot. Bonds9

About 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

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 (PubChem CID 161399275) has the molecular formula C34H38N2O6S and a molecular weight of 602.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID161399275
Molecular FormulaC34H38N2O6S
Molecular Weight602.75 g/mol
Exact Mass602.25
IUPAC Name1-[(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
SMILESCOc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OCSC
InChIInChI=1S/C18H21NO3S.C16H17NO3/c1-13-9-16(20)10-14(2)19(13)8-7-15-5-6-17(21-3)18(11-15)22-12-23-4;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h5-11H,12H2,1-4H3;4-10,19H,1-3H3/b8-7+;7-6+
InChIKeyVUAFMMXFZWKYJP-JAIRJOOHSA-N
XLogP6.61
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1O.COc1ccc(/C=C/n2c(C)cc(=O)cc2C)cc1OCSC.
What is the InChIKey of 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?
The InChIKey is VUAFMMXFZWKYJP-JAIRJOOHSA-N. The full InChI is InChI=1S/C18H21NO3S.C16H17NO3/c1-13-9-16(20)10-14(2)19(13)8-7-15-5-6-17(21-3)18(11-15)22-12-23-4;1-11-8-14(18)9-12(2)17(11)7-6-13-4-5-16(20-3)15(19)10-13/h5-11H,12H2,1-4H3;4-10,19H,1-3H3/b8-7+;7-6+.
What are the key properties of 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?
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 has a molecular weight of 602.75 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).