3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one

C24H19F2NO5S — CID 169262626

IUPAC3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(CS(C)(=O)=O)c2F)c(=O)oc2cc(Oc3ncccc3F)ccc12
InChIInChI=1S/C24H19F2NO5S/c1-14-18-9-8-17(31-23-20(25)7-4-10-27-23)12-21(18)32-24(28)19(14)11-15-5-3-6-16(22(15)26)13-33(2,29)30/h3-10,12H,11,13H2,1-2H3
InChIKeyJPLZUVPJPTUOSM-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.70
Rot. Bonds6

About 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one

3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one (PubChem CID 169262626) has the molecular formula C24H19F2NO5S and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
PubChem CID169262626
Molecular FormulaC24H19F2NO5S
Molecular Weight471.48 g/mol
Exact Mass471.10
IUPAC Name3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(CS(C)(=O)=O)c2F)c(=O)oc2cc(Oc3ncccc3F)ccc12
InChIInChI=1S/C24H19F2NO5S/c1-14-18-9-8-17(31-23-20(25)7-4-10-27-23)12-21(18)32-24(28)19(14)11-15-5-3-6-16(22(15)26)13-33(2,29)30/h3-10,12H,11,13H2,1-2H3
InChIKeyJPLZUVPJPTUOSM-UHFFFAOYSA-N
XLogP4.70
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262665
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
CID 87181285
CID 87181285
4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one
CID 172566128
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
CID 178170919
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
CID 88984077
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The IUPAC name of 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one (CID 169262626) is 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The canonical SMILES for 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one is Cc1c(Cc2cccc(CS(C)(=O)=O)c2F)c(=O)oc2cc(Oc3ncccc3F)ccc12.
What is the InChIKey of 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The InChIKey is JPLZUVPJPTUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO5S/c1-14-18-9-8-17(31-23-20(25)7-4-10-27-23)12-21(18)32-24(28)19(14)11-15-5-3-6-16(22(15)26)13-33(2,29)30/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one has a molecular weight of 471.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one is sourced from PubChem (CID 169262626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).