7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

C21H13F2NO4S — CID 18324933

IUPAC7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3cc(F)ccc3c(=O)c2-c2ccc(F)nc2)cc1
InChIInChI=1S/C21H13F2NO4S/c1-29(26,27)15-6-2-12(3-7-15)21-19(13-4-9-18(23)24-11-13)20(25)16-8-5-14(22)10-17(16)28-21/h2-11H,1H3
InChIKeyUYFVEDSXRWBKDZ-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.20
Rot. Bonds3

About 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324933) has the molecular formula C21H13F2NO4S and a molecular weight of 413.40 g/mol. Its IUPAC name is 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324933
Molecular FormulaC21H13F2NO4S
Molecular Weight413.40 g/mol
Exact Mass413.05
IUPAC Name7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3cc(F)ccc3c(=O)c2-c2ccc(F)nc2)cc1
InChIInChI=1S/C21H13F2NO4S/c1-29(26,27)15-6-2-12(3-7-15)21-19(13-4-9-18(23)24-11-13)20(25)16-8-5-14(22)10-17(16)28-21/h2-11H,1H3
InChIKeyUYFVEDSXRWBKDZ-UHFFFAOYSA-N
XLogP4.20
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324933) is 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3cc(F)ccc3c(=O)c2-c2ccc(F)nc2)cc1.
What is the InChIKey of 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is UYFVEDSXRWBKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO4S/c1-29(26,27)15-6-2-12(3-7-15)21-19(13-4-9-18(23)24-11-13)20(25)16-8-5-14(22)10-17(16)28-21/h2-11H,1H3.
What are the key properties of 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 413.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).