4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C25H24F3NO5 — CID 58061300

IUPAC4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(C(F)(F)F)cc3N=O)ccc2C2CC2)C1=O
InChIInChI=1S/C25H24F3NO5/c1-23(2)21(30)20(22(31)24(3,4)34-23)17-12-15(8-9-16(17)13-5-6-13)33-19-10-7-14(25(26,27)28)11-18(19)29-32/h7-13,30H,5-6H2,1-4H3
InChIKeyFRBLLYNIDWGOQI-UHFFFAOYSA-N
MW475.46 g/mol
LogP7.20
Rot. Bonds5

About 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061300) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061300
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(C(F)(F)F)cc3N=O)ccc2C2CC2)C1=O
InChIInChI=1S/C25H24F3NO5/c1-23(2)21(30)20(22(31)24(3,4)34-23)17-12-15(8-9-16(17)13-5-6-13)33-19-10-7-14(25(26,27)28)11-18(19)29-32/h7-13,30H,5-6H2,1-4H3
InChIKeyFRBLLYNIDWGOQI-UHFFFAOYSA-N
XLogP7.20
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061300) is 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3ccc(C(F)(F)F)cc3N=O)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is FRBLLYNIDWGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-23(2)21(30)20(22(31)24(3,4)34-23)17-12-15(8-9-16(17)13-5-6-13)33-19-10-7-14(25(26,27)28)11-18(19)29-32/h7-13,30H,5-6H2,1-4H3.
What are the key properties of 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 475.46 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).