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

C20H21F2NO3 — CID 153354113

IUPAC1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
SMILESCc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C20H21F2NO3/c1-13-9-17(24)10-14(2)23(13)8-7-15-5-6-18(26-20(21)22)19(11-15)25-12-16-3-4-16/h5-11,16,20H,3-4,12H2,1-2H3/b8-7+
InChIKeyJBCIABNKIWRAPE-BQYQJAHWSA-N
MW361.39 g/mol
LogP4.48
Rot. Bonds7

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

1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one (PubChem CID 153354113) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
PubChem CID153354113
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
SMILESCc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C20H21F2NO3/c1-13-9-17(24)10-14(2)23(13)8-7-15-5-6-18(26-20(21)22)19(11-15)25-12-16-3-4-16/h5-11,16,20H,3-4,12H2,1-2H3/b8-7+
InChIKeyJBCIABNKIWRAPE-BQYQJAHWSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[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
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
CID 169091033
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
1-[2-(3-cyclopropyloxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one
CID 155339298
7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
CID 175575581
1-[2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 175391390
ethyl 6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyridine-2-carboxylate
CID 166521132

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The IUPAC name of 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one (CID 153354113) is 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The canonical SMILES for 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one is Cc1cc(=O)cc(C)n1/C=C/c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
The InChIKey is JBCIABNKIWRAPE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-13-9-17(24)10-14(2)23(13)8-7-15-5-6-18(26-20(21)22)19(11-15)25-12-16-3-4-16/h5-11,16,20H,3-4,12H2,1-2H3/b8-7+.
What are the key properties of 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one?
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one has a molecular weight of 361.39 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 153354113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).