9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

C26H25FN2O4 — CID 58061186

IUPAC9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C26H25FN2O4/c1-2-16-3-5-18(33-24-15-28-21-11-17(27)4-6-20(21)29-24)12-19(16)25-22(30)13-26(14-23(25)31)7-9-32-10-8-26/h3-6,11-12,15,30H,2,7-10,13-14H2,1H3
InChIKeyPUGSPXDTPLBRGH-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.55
Rot. Bonds4

About 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (PubChem CID 58061186) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
PubChem CID58061186
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C26H25FN2O4/c1-2-16-3-5-18(33-24-15-28-21-11-17(27)4-6-20(21)29-24)12-19(16)25-22(30)13-26(14-23(25)31)7-9-32-10-8-26/h3-6,11-12,15,30H,2,7-10,13-14H2,1H3
InChIKeyPUGSPXDTPLBRGH-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (CID 58061186) is 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is CCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)CC2(CCOCC2)CC1=O.
What is the InChIKey of 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The InChIKey is PUGSPXDTPLBRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-2-16-3-5-18(33-24-15-28-21-11-17(27)4-6-20(21)29-24)12-19(16)25-22(30)13-26(14-23(25)31)7-9-32-10-8-26/h3-6,11-12,15,30H,2,7-10,13-14H2,1H3.
What are the key properties of 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one has a molecular weight of 448.49 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 9-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 58061186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).