1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one

C36H38F4N2O8S2 — CID 159364772

IUPAC1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
SMILESCSCOc1cc(/C=C/n2c(C)cc(=O)cc2C)ccc1OC(F)F.Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCS(C)(=O)=O)c1
InChIInChI=1S/C18H19F2NO5S.C18H19F2NO3S/c1-12-8-15(22)9-13(2)21(12)7-6-14-4-5-16(26-18(19)20)17(10-14)25-11-27(3,23)24;1-12-8-15(22)9-13(2)21(12)7-6-14-4-5-16(24-18(19)20)17(10-14)23-11-25-3/h4-10,18H,11H2,1-3H3;4-10,18H,11H2,1-3H3/b2*7-6+
InChIKeyLIZIJAYZBCHALX-YIKKBJQVSA-N
MW766.83 g/mol
LogP7.47
Rot. Bonds14

About 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one

1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one (PubChem CID 159364772) has the molecular formula C36H38F4N2O8S2 and a molecular weight of 766.83 g/mol. Its IUPAC name is 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
PubChem CID159364772
Molecular FormulaC36H38F4N2O8S2
Molecular Weight766.83 g/mol
Exact Mass766.20
IUPAC Name1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
SMILESCSCOc1cc(/C=C/n2c(C)cc(=O)cc2C)ccc1OC(F)F.Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCS(C)(=O)=O)c1
InChIInChI=1S/C18H19F2NO5S.C18H19F2NO3S/c1-12-8-15(22)9-13(2)21(12)7-6-14-4-5-16(26-18(19)20)17(10-14)25-11-27(3,23)24;1-12-8-15(22)9-13(2)21(12)7-6-14-4-5-16(24-18(19)20)17(10-14)23-11-25-3/h4-10,18H,11H2,1-3H3;4-10,18H,11H2,1-3H3/b2*7-6+
InChIKeyLIZIJAYZBCHALX-YIKKBJQVSA-N
XLogP7.47
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one with MolForge

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Related Compounds

1-[(E)-2-[4-(difluoromethoxy)-3-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(2-methylsulfonylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 160984254
1-[(E)-2-[4-(difluoromethoxy)-3-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354124
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
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
1-[2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 175391390
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
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
CID 169091033
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one (CID 159364772) is 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one is CSCOc1cc(/C=C/n2c(C)cc(=O)cc2C)ccc1OC(F)F.Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCS(C)(=O)=O)c1.
What is the InChIKey of 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The InChIKey is LIZIJAYZBCHALX-YIKKBJQVSA-N. The full InChI is InChI=1S/C18H19F2NO5S.C18H19F2NO3S/c1-12-8-15(22)9-13(2)21(12)7-6-14-4-5-16(26-18(19)20)17(10-14)25-11-27(3,23)24;1-12-8-15(22)9-13(2)21(12)7-6-14-4-5-16(24-18(19)20)17(10-14)23-11-25-3/h4-10,18H,11H2,1-3H3;4-10,18H,11H2,1-3H3/b2*7-6+.
What are the key properties of 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one has a molecular weight of 766.83 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(methylsulfonylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 159364772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).