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

C21H13ClFNO4S — CID 18324931

IUPAC3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2ccc(Cl)nc2)cc1
InChIInChI=1S/C21H13ClFNO4S/c1-29(26,27)15-6-2-12(3-7-15)21-19(13-4-9-18(22)24-11-13)20(25)16-10-14(23)5-8-17(16)28-21/h2-11H,1H3
InChIKeyXRRQJJQYDULAIF-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.72
Rot. Bonds3

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

3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324931) has the molecular formula C21H13ClFNO4S and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324931
Molecular FormulaC21H13ClFNO4S
Molecular Weight429.86 g/mol
Exact Mass429.02
IUPAC Name3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2ccc(Cl)nc2)cc1
InChIInChI=1S/C21H13ClFNO4S/c1-29(26,27)15-6-2-12(3-7-15)21-19(13-4-9-18(22)24-11-13)20(25)16-10-14(23)5-8-17(16)28-21/h2-11H,1H3
InChIKeyXRRQJJQYDULAIF-UHFFFAOYSA-N
XLogP4.72
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.72
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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Related Compounds

[3-(2-Chloro-4-pyridinyl)thiophen-2-yl]-(2-methoxyphenyl)methanone
CID 145979241
2-(2-Chloro-4-pyridinyl)-3-(4-fluorophenyl)chromen-4-one
CID 56594666
(4-((5-(Methylsulfonyl)-2-pyridinyl)oxy)phenyl)phenylmethanone
CID 511923
[4-[(3-Methylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511934
6-Fluoro-2-(4-(methylsulfonyl)phenyl)-3-(3-pyridinyl)-4H-1-benzopyran-4-one
CID 9865453
2-(4-Methylsulfonylphenyl)-3-pyridin-4-ylchromen-4-one
CID 9929613
2-(4-Methylsulfonylphenyl)-3-pyridin-3-ylchromen-4-one
CID 10429664
3-(6-Methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324978
2-(4-(Methylsulfonyl)phenyl)-3-(2-pyridinyl)-4H-1-benzopyran-4-one
CID 18325026
4-(6-Fluoro-4-oxo-3-pyridin-3-ylchromen-2-yl)benzenesulfonamide
CID 9887014
7-Fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 9910279
6-Fluoro-3-(6-methyl-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 17903065

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324931) is 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccc(F)cc3c(=O)c2-c2ccc(Cl)nc2)cc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is XRRQJJQYDULAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO4S/c1-29(26,27)15-6-2-12(3-7-15)21-19(13-4-9-18(22)24-11-13)20(25)16-10-14(23)5-8-17(16)28-21/h2-11H,1H3.
What are the key properties of 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 429.86 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).