2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one

C28H25F4NO5 — CID 160655836

IUPAC2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one
SMILESCCn1cc(OCc2ccccc2)c(=O)cc1C(F)F.O=c1cc(C(F)F)occ1OCc1ccccc1
InChIInChI=1S/C15H15F2NO2.C13H10F2O3/c1-2-18-9-14(13(19)8-12(18)15(16)17)20-10-11-6-4-3-5-7-11;14-13(15)11-6-10(16)12(8-18-11)17-7-9-4-2-1-3-5-9/h3-9,15H,2,10H2,1H3;1-6,8,13H,7H2
InChIKeyRLAOFAUNJKNCDX-UHFFFAOYSA-N
MW531.50 g/mol
LogP6.54
Rot. Bonds9

About 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one

2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one (PubChem CID 160655836) has the molecular formula C28H25F4NO5 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one
PubChem CID160655836
Molecular FormulaC28H25F4NO5
Molecular Weight531.50 g/mol
Exact Mass531.17
IUPAC Name2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one
SMILESCCn1cc(OCc2ccccc2)c(=O)cc1C(F)F.O=c1cc(C(F)F)occ1OCc1ccccc1
InChIInChI=1S/C15H15F2NO2.C13H10F2O3/c1-2-18-9-14(13(19)8-12(18)15(16)17)20-10-11-6-4-3-5-7-11;14-13(15)11-6-10(16)12(8-18-11)17-7-9-4-2-1-3-5-9/h3-9,15H,2,10H2,1H3;1-6,8,13H,7H2
InChIKeyRLAOFAUNJKNCDX-UHFFFAOYSA-N
XLogP6.54
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R,2S)-1-hydroxy-2-nitropropyl]-5-phenylmethoxypyran-4-one
CID 901645
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
1-(2-amino-3-methylbutyl)-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
CID 155679765
1-benzyl-4-oxo-5-phenylmethoxypyridine-2-carbaldehyde
CID 4607667
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
2-(difluoromethyl)-5-phenylmethoxy-1H-pyridin-4-one
CID 67282165
2-(aminomethyl)-1-methyl-5-phenylmethoxypyridin-4-one
CID 11172595
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
N-(2-fluorophenyl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45494955
2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
CID 154989493
5-[(4-fluorophenyl)methoxy]-4-oxo-N-[(1S)-1-phenylethyl]pyran-2-carboxamide
CID 42227199
2-[(S)-anilino-[(1R)-2-oxocyclohexyl]methyl]-5-phenylmethoxypyran-4-one
CID 46837882

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one (CID 160655836) is 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one is CCn1cc(OCc2ccccc2)c(=O)cc1C(F)F.O=c1cc(C(F)F)occ1OCc1ccccc1.
What is the InChIKey of 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one?
The InChIKey is RLAOFAUNJKNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2.C13H10F2O3/c1-2-18-9-14(13(19)8-12(18)15(16)17)20-10-11-6-4-3-5-7-11;14-13(15)11-6-10(16)12(8-18-11)17-7-9-4-2-1-3-5-9/h3-9,15H,2,10H2,1H3;1-6,8,13H,7H2.
What are the key properties of 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one?
2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one has a molecular weight of 531.50 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-ethyl-5-phenylmethoxypyridin-4-one;2-(difluoromethyl)-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 160655836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).