4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C26H25FN2O4 — CID 58061163

IUPAC4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3cnc4cc(F)ccc4n3)ccc2C2CC2)C1=O
InChIInChI=1S/C26H25FN2O4/c1-25(2)23(30)22(24(31)26(3,4)33-25)18-12-16(8-9-17(18)14-5-6-14)32-21-13-28-20-11-15(27)7-10-19(20)29-21/h7-14,30H,5-6H2,1-4H3
InChIKeyWFMDHGTUKVPUFC-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.86
Rot. Bonds4

About 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061163) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061163
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3cnc4cc(F)ccc4n3)ccc2C2CC2)C1=O
InChIInChI=1S/C26H25FN2O4/c1-25(2)23(30)22(24(31)26(3,4)33-25)18-12-16(8-9-17(18)14-5-6-14)32-21-13-28-20-11-15(27)7-10-19(20)29-21/h7-14,30H,5-6H2,1-4H3
InChIKeyWFMDHGTUKVPUFC-UHFFFAOYSA-N
XLogP5.86
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.86
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-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061163) is 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3cnc4cc(F)ccc4n3)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is WFMDHGTUKVPUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-25(2)23(30)22(24(31)26(3,4)33-25)18-12-16(8-9-17(18)14-5-6-14)32-21-13-28-20-11-15(27)7-10-19(20)29-21/h7-14,30H,5-6H2,1-4H3.
What are the key properties of 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 448.49 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).