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

C22H16FNO5S — CID 18325037

IUPAC6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccc(F)cc3c2=O)cn1
InChIInChI=1S/C22H16FNO5S/c1-28-19-10-5-14(12-24-19)20-21(25)17-11-15(23)6-9-18(17)29-22(20)13-3-7-16(8-4-13)30(2,26)27/h3-12H,1-2H3
InChIKeyCWXIRXIHEGNRFD-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.07
Rot. Bonds4

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

6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18325037) has the molecular formula C22H16FNO5S and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18325037
Molecular FormulaC22H16FNO5S
Molecular Weight425.44 g/mol
Exact Mass425.07
IUPAC Name6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccc(F)cc3c2=O)cn1
InChIInChI=1S/C22H16FNO5S/c1-28-19-10-5-14(12-24-19)20-21(25)17-11-15(23)6-9-18(17)29-22(20)13-3-7-16(8-4-13)30(2,26)27/h3-12H,1-2H3
InChIKeyCWXIRXIHEGNRFD-UHFFFAOYSA-N
XLogP4.07
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18325037) is 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccc(F)cc3c2=O)cn1.
What is the InChIKey of 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is CWXIRXIHEGNRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO5S/c1-28-19-10-5-14(12-24-19)20-21(25)17-11-15(23)6-9-18(17)29-22(20)13-3-7-16(8-4-13)30(2,26)27/h3-12H,1-2H3.
What are the key properties of 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 425.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18325037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).