4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione

C16H10F2N2O3 — CID 91476580

IUPAC4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione
SMILESO=C(c1ccco1)C(C(=O)C(F)F)c1cnc2ccccc2n1
InChIInChI=1S/C16H10F2N2O3/c17-16(18)15(22)13(14(21)12-6-3-7-23-12)11-8-19-9-4-1-2-5-10(9)20-11/h1-8,13,16H
InChIKeyXIYGGDFJKZCSLR-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.02
Rot. Bonds5

About 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione

4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione (PubChem CID 91476580) has the molecular formula C16H10F2N2O3 and a molecular weight of 316.26 g/mol. Its IUPAC name is 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione
PubChem CID91476580
Molecular FormulaC16H10F2N2O3
Molecular Weight316.26 g/mol
Exact Mass316.07
IUPAC Name4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione
SMILESO=C(c1ccco1)C(C(=O)C(F)F)c1cnc2ccccc2n1
InChIInChI=1S/C16H10F2N2O3/c17-16(18)15(22)13(14(21)12-6-3-7-23-12)11-8-19-9-4-1-2-5-10(9)20-11/h1-8,13,16H
InChIKeyXIYGGDFJKZCSLR-UHFFFAOYSA-N
XLogP3.02
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione (CID 91476580) is 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione is O=C(c1ccco1)C(C(=O)C(F)F)c1cnc2ccccc2n1.
What is the InChIKey of 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione?
The InChIKey is XIYGGDFJKZCSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O3/c17-16(18)15(22)13(14(21)12-6-3-7-23-12)11-8-19-9-4-1-2-5-10(9)20-11/h1-8,13,16H.
What are the key properties of 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione?
4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione has a molecular weight of 316.26 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(furan-2-yl)-2-quinoxalin-2-ylbutane-1,3-dione is sourced from PubChem (CID 91476580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).