3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one

C16H16FNO5S — CID 67687004

IUPAC3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c(F)[nH]ccc2=O)c1C
InChIInChI=1S/C16H16FNO5S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(20)13-11(19)7-8-18-16(13)17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyCIAUFUUCLHSAAK-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.86
Rot. Bonds5

About 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one

3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one (PubChem CID 67687004) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one
PubChem CID67687004
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c(F)[nH]ccc2=O)c1C
InChIInChI=1S/C16H16FNO5S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(20)13-11(19)7-8-18-16(13)17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyCIAUFUUCLHSAAK-UHFFFAOYSA-N
XLogP1.86
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1-Ethyl-5-hydroxypyrazol-4-yl)[4-mesyl-3-(2-methoxyethoxy)-2-methylphenyl]mthanone
CID 66883654
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 67328039
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 123217968
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 123432725
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
CID 123570530
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 123977262
3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-1H-pyridine-2,4-dione
CID 19417351
1-Cyclopropyl-3-(2-methyl-3-ethoxy-4-methylsulfonylphenyl)-1,3-propanedione
CID 54554954
1-Cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione
CID 57273097
5-Hydroxy-1-methylpyrazol-4-yl 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)phenyl ketone
CID 66756411
2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 66883648
4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one
CID 66884194

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one?
The IUPAC name of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one (CID 67687004) is 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one?
The canonical SMILES for 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one is CCOc1c(S(C)(=O)=O)ccc(C(=O)c2c(F)[nH]ccc2=O)c1C.
What is the InChIKey of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one?
The InChIKey is CIAUFUUCLHSAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S/c1-4-23-15-9(2)10(5-6-12(15)24(3,21)22)14(20)13-11(19)7-8-18-16(13)17/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one?
3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one has a molecular weight of 353.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 67687004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).