3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C22H24FNO5S — CID 54405650

IUPAC3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCC(C)c1ncc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1F
InChIInChI=1S/C22H24FNO5S/c1-6-13(2)19-17(23)11-15(12-24-19)28-20-18(22(3,4)29-21(20)25)14-7-9-16(10-8-14)30(5,26)27/h7-13H,6H2,1-5H3
InChIKeyVQMIPBSAUOVOID-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.26
Rot. Bonds6

About 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 54405650) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID54405650
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCC(C)c1ncc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1F
InChIInChI=1S/C22H24FNO5S/c1-6-13(2)19-17(23)11-15(12-24-19)28-20-18(22(3,4)29-21(20)25)14-7-9-16(10-8-14)30(5,26)27/h7-13H,6H2,1-5H3
InChIKeyVQMIPBSAUOVOID-UHFFFAOYSA-N
XLogP4.26
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 54405650) is 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CCC(C)c1ncc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1F.
What is the InChIKey of 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is VQMIPBSAUOVOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-6-13(2)19-17(23)11-15(12-24-19)28-20-18(22(3,4)29-21(20)25)14-7-9-16(10-8-14)30(5,26)27/h7-13H,6H2,1-5H3.
What are the key properties of 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 433.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 54405650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).