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

C38H42F4N2O8S2 — CID 160984254

IUPAC1-[(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
SMILESCSCCOc1cc(/C=C/n2c(C)cc(=O)cc2C)ccc1OC(F)F.Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCCS(C)(=O)=O)c1
InChIInChI=1S/C19H21F2NO5S.C19H21F2NO3S/c1-13-10-16(23)11-14(2)22(13)7-6-15-4-5-17(27-19(20)21)18(12-15)26-8-9-28(3,24)25;1-13-10-16(23)11-14(2)22(13)7-6-15-4-5-17(25-19(20)21)18(12-15)24-8-9-26-3/h4-7,10-12,19H,8-9H2,1-3H3;4-7,10-12,19H,8-9H2,1-3H3/b2*7-6+
InChIKeySZXJHNZSGOCBGT-YIKKBJQVSA-N
MW794.89 g/mol
LogP7.55
Rot. Bonds16

About 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

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 (PubChem CID 160984254) has the molecular formula C38H42F4N2O8S2 and a molecular weight of 794.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID160984254
Molecular FormulaC38H42F4N2O8S2
Molecular Weight794.89 g/mol
Exact Mass794.23
IUPAC Name1-[(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
SMILESCSCCOc1cc(/C=C/n2c(C)cc(=O)cc2C)ccc1OC(F)F.Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCCS(C)(=O)=O)c1
InChIInChI=1S/C19H21F2NO5S.C19H21F2NO3S/c1-13-10-16(23)11-14(2)22(13)7-6-15-4-5-17(27-19(20)21)18(12-15)26-8-9-28(3,24)25;1-13-10-16(23)11-14(2)22(13)7-6-15-4-5-17(25-19(20)21)18(12-15)24-8-9-26-3/h4-7,10-12,19H,8-9H2,1-3H3;4-7,10-12,19H,8-9H2,1-3H3/b2*7-6+
InChIKeySZXJHNZSGOCBGT-YIKKBJQVSA-N
XLogP7.55
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(E)-2-[4-(difluoromethoxy)-3-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354124
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
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
1-[2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 175391390
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-[(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-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
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-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(2-methylsulfonylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCCOc1cc(/C=C/n2c(C)cc(=O)cc2C)ccc1OC(F)F.Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCCS(C)(=O)=O)c1.
What is the InChIKey of 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?
The InChIKey is SZXJHNZSGOCBGT-YIKKBJQVSA-N. The full InChI is InChI=1S/C19H21F2NO5S.C19H21F2NO3S/c1-13-10-16(23)11-14(2)22(13)7-6-15-4-5-17(27-19(20)21)18(12-15)26-8-9-28(3,24)25;1-13-10-16(23)11-14(2)22(13)7-6-15-4-5-17(25-19(20)21)18(12-15)24-8-9-26-3/h4-7,10-12,19H,8-9H2,1-3H3;4-7,10-12,19H,8-9H2,1-3H3/b2*7-6+.
What are the key properties of 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?
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 has a molecular weight of 794.89 g/mol, XLogP of 7.55, 16 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-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-(difluoromethoxy)-3-(2-methylsulfonylethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 160984254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).