4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C25H25FN2O4 — CID 91161223

IUPAC4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1C(=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/h7-13,21H,6H2,1-5H3
InChIKeySTSIGTFRNITGJN-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.93
Rot. Bonds4

About 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91161223) 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]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91161223
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1C(=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/h7-13,21H,6H2,1-5H3
InChIKeySTSIGTFRNITGJN-UHFFFAOYSA-N
XLogP4.93
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91161223) is 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is STSIGTFRNITGJN-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/h7-13,21H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 436.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 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]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91161223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).