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

C25H25FN2O4 — CID 58061023

IUPAC4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H25FN2O4/c1-6-14-7-9-16(31-20-13-27-19-11-15(26)8-10-18(19)28-20)12-17(14)21-22(29)24(2,3)32-25(4,5)23(21)30/h7-13,29H,6H2,1-5H3
InChIKeyYYMBOLXSNCIQMD-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.55
Rot. Bonds4

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

4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061023) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061023
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H25FN2O4/c1-6-14-7-9-16(31-20-13-27-19-11-15(26)8-10-18(19)28-20)12-17(14)21-22(29)24(2,3)32-25(4,5)23(21)30/h7-13,29H,6H2,1-5H3
InChIKeyYYMBOLXSNCIQMD-UHFFFAOYSA-N
XLogP5.55
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061023) is 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is YYMBOLXSNCIQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-6-14-7-9-16(31-20-13-27-19-11-15(26)8-10-18(19)28-20)12-17(14)21-22(29)24(2,3)32-25(4,5)23(21)30/h7-13,29H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 436.48 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).